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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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/seq_2_dobre-a2cd9520/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/seq_2_dobre-a2cd9520/inputs/seq.fa: 1 curr_seq: _UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUUAAAAAUUUUAUCCAUUUCUACUAUUAAAAACUAGUUCAUGUAUGUCAGCAUGAUGUACACGUGGCAUGCCACAAAUCAUUGUCUGAUUAUUCUGUUAGCCAUGUAAGUUUUUUACAAUACAAAUGGAUGAAAAUUUUAAUA 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: 50, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 49, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 48, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 47, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 46, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 45, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 44, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 43, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 81, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 80, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 79, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 78, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 77, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 72, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 71, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 68, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 67, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 66, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 65, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 64, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 63, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 62, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 107 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -571.576234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.576234 (E_RNA) where: Base-Base interactions energy: -7.079 where: short stacking energy: -7.079 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: -716.282750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.282750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.282750 (E_RNA) where: Base-Base interactions energy: -309.457 where: short stacking energy: -277.635 Base-Backbone interact. energy: -0.130 local terms energy: -406.696615 where: bonds (distance) C4'-P energy: -93.562 bonds (distance) P-C4' energy: -95.510 flat angles C4'-P-C4' energy: -87.424 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -68.981 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: -652.153378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.153378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.153378 (E_RNA) where: Base-Base interactions energy: -252.052 where: short stacking energy: -250.159 Base-Backbone interact. energy: -0.065 local terms energy: -400.037139 where: bonds (distance) C4'-P energy: -89.821 bonds (distance) P-C4' energy: -84.492 flat angles C4'-P-C4' energy: -105.422 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -67.090 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: -602.203628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203628 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -217.222 Base-Backbone interact. energy: 0.856 local terms energy: -379.023712 where: bonds (distance) C4'-P energy: -91.544 bonds (distance) P-C4' energy: -103.295 flat angles C4'-P-C4' energy: -75.704 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -49.731 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: -577.568932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568932 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -36.705 Base-Backbone interact. energy: -0.000 local terms energy: -540.863784 where: bonds (distance) C4'-P energy: -127.393 bonds (distance) P-C4' energy: -122.449 flat angles C4'-P-C4' energy: -105.511 flat angles P-C4'-P energy: -117.199 tors. eta vs tors. theta energy: -68.313 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: -578.061647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061647 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.000 local terms energy: -543.342180 where: bonds (distance) C4'-P energy: -127.799 bonds (distance) P-C4' energy: -124.927 flat angles C4'-P-C4' energy: -105.741 flat angles P-C4'-P energy: -116.862 tors. eta vs tors. theta energy: -68.013 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: -574.929155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929155 (E_RNA) where: Base-Base interactions energy: -43.231 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.000 local terms energy: -531.697667 where: bonds (distance) C4'-P energy: -126.026 bonds (distance) P-C4' energy: -113.586 flat angles C4'-P-C4' energy: -105.890 flat angles P-C4'-P energy: -116.140 tors. eta vs tors. theta energy: -70.055 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: -574.684832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684832 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -44.132 Base-Backbone interact. energy: -0.000 local terms energy: -530.553076 where: bonds (distance) C4'-P energy: -126.345 bonds (distance) P-C4' energy: -112.137 flat angles C4'-P-C4' energy: -106.273 flat angles P-C4'-P energy: -115.480 tors. eta vs tors. theta energy: -70.317 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: -576.675642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675642 (E_RNA) where: Base-Base interactions energy: -90.385 where: short stacking energy: -90.385 Base-Backbone interact. energy: -0.000 local terms energy: -486.290165 where: bonds (distance) C4'-P energy: -99.881 bonds (distance) P-C4' energy: -106.195 flat angles C4'-P-C4' energy: -104.498 flat angles P-C4'-P energy: -108.203 tors. eta vs tors. theta energy: -67.514 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: -572.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807131 (E_RNA) where: Base-Base interactions energy: -11.102 where: short stacking energy: -11.102 Base-Backbone interact. energy: -0.000 local terms energy: -561.705024 where: bonds (distance) C4'-P energy: -139.534 bonds (distance) P-C4' energy: -130.098 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -121.266 tors. eta vs tors. theta energy: -65.593 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: -571.924218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.924218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924218 (E_RNA) where: Base-Base interactions energy: -11.173 where: short stacking energy: -11.173 Base-Backbone interact. energy: -0.000 local terms energy: -560.750697 where: bonds (distance) C4'-P energy: -139.534 bonds (distance) P-C4' energy: -129.319 flat angles C4'-P-C4' energy: -105.213 flat angles P-C4'-P energy: -121.266 tors. eta vs tors. theta energy: -65.418 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: -759.142736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.142736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.742736 (E_RNA) where: Base-Base interactions energy: -338.737 where: short stacking energy: -291.188 Base-Backbone interact. energy: 2.153 local terms energy: -408.159398 where: bonds (distance) C4'-P energy: -94.441 bonds (distance) P-C4' energy: -94.623 flat angles C4'-P-C4' energy: -79.324 flat angles P-C4'-P energy: -64.502 tors. eta vs tors. theta energy: -75.269 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -689.235640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.235640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.035640 (E_RNA) where: Base-Base interactions energy: -303.479 where: short stacking energy: -250.230 Base-Backbone interact. energy: -1.023 local terms energy: -368.533335 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -99.482 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -58.480 tors. eta vs tors. theta energy: -39.280 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -632.068681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.068681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.668681 (E_RNA) where: Base-Base interactions energy: -248.442 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.824 local terms energy: -359.403169 where: bonds (distance) C4'-P energy: -85.853 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -80.763 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -34.335 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -571.279485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.279485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.279485 (E_RNA) where: Base-Base interactions energy: -225.600 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.590 local terms energy: -345.089374 where: bonds (distance) C4'-P energy: -92.116 bonds (distance) P-C4' energy: -95.959 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -59.229 tors. eta vs tors. theta energy: -29.227 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -533.944627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.944627 (E_RNA) where: Base-Base interactions energy: -196.516 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.551 local terms energy: -327.876982 where: bonds (distance) C4'-P energy: -81.836 bonds (distance) P-C4' energy: -83.516 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -55.300 tors. eta vs tors. theta energy: -30.334 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -547.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.000781 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -165.973 Base-Backbone interact. energy: 1.790 local terms energy: -310.539643 where: bonds (distance) C4'-P energy: -89.333 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -82.118 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -10.247 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -558.979423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779423 (E_RNA) where: Base-Base interactions energy: -237.350 where: short stacking energy: -131.675 Base-Backbone interact. energy: 0.524 local terms energy: -278.953740 where: bonds (distance) C4'-P energy: -86.155 bonds (distance) P-C4' energy: -85.179 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -1.719 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -466.449618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.449618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649618 (E_RNA) where: Base-Base interactions energy: -167.150 where: short stacking energy: -80.369 Base-Backbone interact. energy: 0.322 local terms energy: -270.821696 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -69.165 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -58.357 tors. eta vs tors. theta energy: 6.814 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -524.500941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300941 (E_RNA) where: Base-Base interactions energy: -213.670 where: short stacking energy: -105.379 Base-Backbone interact. energy: 6.125 local terms energy: -255.756321 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -83.971 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: -61.200 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -422.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104290 (E_RNA) where: Base-Base interactions energy: -161.578 where: short stacking energy: -106.951 Base-Backbone interact. energy: 1.948 local terms energy: -235.474402 where: bonds (distance) C4'-P energy: -70.160 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -73.303 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: -27.000 (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: 4 Temperature: 0.900000 Total energy: -831.407509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.407509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.407509 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -283.606 Base-Backbone interact. energy: 0.320 local terms energy: -387.345962 where: bonds (distance) C4'-P energy: -87.108 bonds (distance) P-C4' energy: -103.145 flat angles C4'-P-C4' energy: -86.792 flat angles P-C4'-P energy: -58.824 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: -36.000 (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: 4 Temperature: 0.950000 Total energy: -780.423301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.423301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.623301 (E_RNA) where: Base-Base interactions energy: -352.319 where: short stacking energy: -238.623 Base-Backbone interact. energy: -0.961 local terms energy: -398.343924 where: bonds (distance) C4'-P energy: -92.040 bonds (distance) P-C4' energy: -95.179 flat angles C4'-P-C4' energy: -86.124 flat angles P-C4'-P energy: -70.670 tors. eta vs tors. theta energy: -54.331 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: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -733.332463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.332463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.332463 (E_RNA) where: Base-Base interactions energy: -321.766 where: short stacking energy: -205.748 Base-Backbone interact. energy: -1.243 local terms energy: -356.323645 where: bonds (distance) C4'-P energy: -90.266 bonds (distance) P-C4' energy: -92.580 flat angles C4'-P-C4' energy: -82.239 flat angles P-C4'-P energy: -55.401 tors. eta vs tors. theta energy: -35.838 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -649.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.210026 (E_RNA) where: Base-Base interactions energy: -295.917 where: short stacking energy: -191.280 Base-Backbone interact. energy: -1.676 local terms energy: -328.616909 where: bonds (distance) C4'-P energy: -85.659 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -25.282 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -658.154514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.154514 (E_RNA) where: Base-Base interactions energy: -297.254 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.390 local terms energy: -306.510955 where: bonds (distance) C4'-P energy: -88.340 bonds (distance) P-C4' energy: -77.640 flat angles C4'-P-C4' energy: -75.365 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -17.511 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: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -506.285188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.285188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285188 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -139.094 Base-Backbone interact. energy: -1.856 local terms energy: -262.627564 where: bonds (distance) C4'-P energy: -74.200 bonds (distance) P-C4' energy: -72.546 flat angles C4'-P-C4' energy: -82.871 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: 13.391 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -621.801433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.801433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801433 (E_RNA) where: Base-Base interactions energy: -272.655 where: short stacking energy: -166.460 Base-Backbone interact. energy: -2.365 local terms energy: -292.781607 where: bonds (distance) C4'-P energy: -86.170 bonds (distance) P-C4' energy: -62.670 flat angles C4'-P-C4' energy: -85.657 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -13.930 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -520.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.242952 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -121.346 Base-Backbone interact. energy: -2.960 local terms energy: -264.114730 where: bonds (distance) C4'-P energy: -82.449 bonds (distance) P-C4' energy: -84.613 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -1.107 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -649.973379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.973379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.573379 (E_RNA) where: Base-Base interactions energy: -281.768 where: short stacking energy: -125.388 Base-Backbone interact. energy: -0.366 local terms energy: -236.439098 where: bonds (distance) C4'-P energy: -78.656 bonds (distance) P-C4' energy: -64.324 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: 2.121 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -540.988959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.988959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.388959 (E_RNA) where: Base-Base interactions energy: -243.759 where: short stacking energy: -121.563 Base-Backbone interact. energy: 7.819 local terms energy: -238.448693 where: bonds (distance) C4'-P energy: -72.422 bonds (distance) P-C4' energy: -87.824 flat angles C4'-P-C4' energy: -57.979 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: 11.684 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -941.476288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.476288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.676288 (E_RNA) where: Base-Base interactions energy: -466.154 where: short stacking energy: -293.810 Base-Backbone interact. energy: 1.545 local terms energy: -412.066845 where: bonds (distance) C4'-P energy: -85.143 bonds (distance) P-C4' energy: -95.426 flat angles C4'-P-C4' energy: -102.788 flat angles P-C4'-P energy: -57.236 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: -64.800 (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: 5 Temperature: 0.950000 Total energy: -845.640992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.640992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.640992 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -268.409 Base-Backbone interact. energy: -1.112 local terms energy: -382.739381 where: bonds (distance) C4'-P energy: -95.184 bonds (distance) P-C4' energy: -85.359 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -60.221 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -741.851080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.851080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851080 (E_RNA) where: Base-Base interactions energy: -343.872 where: short stacking energy: -238.393 Base-Backbone interact. energy: 0.060 local terms energy: -362.038950 where: bonds (distance) C4'-P energy: -85.988 bonds (distance) P-C4' energy: -94.209 flat angles C4'-P-C4' energy: -81.106 flat angles P-C4'-P energy: -52.969 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: -36.000 (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: 5 Temperature: 1.050000 Total energy: -792.106594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.106594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.106594 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -201.865 Base-Backbone interact. energy: -0.656 local terms energy: -338.830425 where: bonds (distance) C4'-P energy: -78.969 bonds (distance) P-C4' energy: -86.039 flat angles C4'-P-C4' energy: -84.992 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -40.747 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: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -789.230582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.230582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.230582 (E_RNA) where: Base-Base interactions energy: -392.676 where: short stacking energy: -185.539 Base-Backbone interact. energy: -0.129 local terms energy: -324.426137 where: bonds (distance) C4'-P energy: -78.347 bonds (distance) P-C4' energy: -78.745 flat angles C4'-P-C4' energy: -85.618 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -31.593 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -798.516730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.516730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.916730 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -192.649 Base-Backbone interact. energy: 0.943 local terms energy: -336.058942 where: bonds (distance) C4'-P energy: -97.692 bonds (distance) P-C4' energy: -87.280 flat angles C4'-P-C4' energy: -85.420 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -27.534 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -572.081177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.081177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.881177 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -123.560 Base-Backbone interact. energy: 2.181 local terms energy: -268.105074 where: bonds (distance) C4'-P energy: -80.011 bonds (distance) P-C4' energy: -90.084 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -50.768 tors. eta vs tors. theta energy: 4.526 Dist. restrs. and SS energy: -52.200 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -827.775907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.775907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575907 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -176.939 Base-Backbone interact. energy: 0.189 local terms energy: -297.448671 where: bonds (distance) C4'-P energy: -74.450 bonds (distance) P-C4' energy: -69.440 flat angles C4'-P-C4' energy: -78.189 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -36.248 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -474.702027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.702027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.902027 (E_RNA) where: Base-Base interactions energy: -168.229 where: short stacking energy: -130.858 Base-Backbone interact. energy: -2.361 local terms energy: -275.312664 where: bonds (distance) C4'-P energy: -70.689 bonds (distance) P-C4' energy: -74.793 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -9.475 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -685.722135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.722135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.522135 (E_RNA) where: Base-Base interactions energy: -316.620 where: short stacking energy: -144.059 Base-Backbone interact. energy: 1.245 local terms energy: -246.147321 where: bonds (distance) C4'-P energy: -74.399 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -4.764 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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -974.321880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.321880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.321880 (E_RNA) where: Base-Base interactions energy: -523.879 where: short stacking energy: -314.575 Base-Backbone interact. energy: -0.864 local terms energy: -386.579017 where: bonds (distance) C4'-P energy: -84.459 bonds (distance) P-C4' energy: -94.808 flat angles C4'-P-C4' energy: -83.463 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -69.822 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -911.132929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.132929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.132929 (E_RNA) where: Base-Base interactions energy: -457.448 where: short stacking energy: -262.580 Base-Backbone interact. energy: -1.583 local terms energy: -389.101423 where: bonds (distance) C4'-P energy: -96.534 bonds (distance) P-C4' energy: -91.737 flat angles C4'-P-C4' energy: -93.236 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -56.778 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: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -998.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.563467 (E_RNA) where: Base-Base interactions energy: -547.365 where: short stacking energy: -277.455 Base-Backbone interact. energy: -0.500 local terms energy: -369.698414 where: bonds (distance) C4'-P energy: -86.755 bonds (distance) P-C4' energy: -90.961 flat angles C4'-P-C4' energy: -89.572 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -58.704 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: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -710.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.005080 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -202.421 Base-Backbone interact. energy: -1.600 local terms energy: -316.863211 where: bonds (distance) C4'-P energy: -90.202 bonds (distance) P-C4' energy: -82.553 flat angles C4'-P-C4' energy: -70.503 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: -36.000 (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: 6 Temperature: 1.100000 Total energy: -833.464913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.464913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.664913 (E_RNA) where: Base-Base interactions energy: -399.379 where: short stacking energy: -214.060 Base-Backbone interact. energy: 0.987 local terms energy: -352.273310 where: bonds (distance) C4'-P energy: -78.406 bonds (distance) P-C4' energy: -84.088 flat angles C4'-P-C4' energy: -82.823 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -45.361 Dist. restrs. and SS energy: -82.800 (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: 6 Temperature: 1.150000 Total energy: -816.860693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.860693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.460693 (E_RNA) where: Base-Base interactions energy: -449.439 where: short stacking energy: -207.555 Base-Backbone interact. energy: 6.588 local terms energy: -296.610052 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -44.894 tors. eta vs tors. theta energy: -33.733 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -888.553485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.553485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.953485 (E_RNA) where: Base-Base interactions energy: -432.859 where: short stacking energy: -180.959 Base-Backbone interact. energy: -2.038 local terms energy: -288.057033 where: bonds (distance) C4'-P energy: -78.129 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -76.153 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -16.374 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -609.111346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.111346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.911346 (E_RNA) where: Base-Base interactions energy: -270.906 where: short stacking energy: -135.007 Base-Backbone interact. energy: -1.995 local terms energy: -266.010050 where: bonds (distance) C4'-P energy: -76.160 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -75.112 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -7.125 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -873.067339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.067339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.867339 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -181.436 Base-Backbone interact. energy: -1.574 local terms energy: -285.779627 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -76.690 flat angles C4'-P-C4' energy: -73.476 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -23.038 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -525.231985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.031985 (E_RNA) where: Base-Base interactions energy: -210.691 where: short stacking energy: -113.169 Base-Backbone interact. energy: -0.985 local terms energy: -261.355958 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -77.959 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -58.527 tors. eta vs tors. theta energy: 6.461 Dist. restrs. and SS energy: -52.200 (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: 7 Temperature: 0.900000 Total energy: -1033.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.228649 (E_RNA) where: Base-Base interactions energy: -557.032 where: short stacking energy: -322.398 Base-Backbone interact. energy: -1.555 local terms energy: -404.641702 where: bonds (distance) C4'-P energy: -80.128 bonds (distance) P-C4' energy: -93.407 flat angles C4'-P-C4' energy: -96.619 flat angles P-C4'-P energy: -53.079 tors. eta vs tors. theta energy: -81.410 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1068.369703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.369703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.169703 (E_RNA) where: Base-Base interactions energy: -575.542 where: short stacking energy: -269.056 Base-Backbone interact. energy: -0.766 local terms energy: -394.862435 where: bonds (distance) C4'-P energy: -86.550 bonds (distance) P-C4' energy: -87.656 flat angles C4'-P-C4' energy: -95.297 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -66.633 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -850.912846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.912846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.112846 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -213.685 Base-Backbone interact. energy: -1.220 local terms energy: -386.659903 where: bonds (distance) C4'-P energy: -92.222 bonds (distance) P-C4' energy: -90.332 flat angles C4'-P-C4' energy: -88.162 flat angles P-C4'-P energy: -64.473 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: -64.800 (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: 7 Temperature: 1.050000 Total energy: -910.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.804605 (E_RNA) where: Base-Base interactions energy: -494.808 where: short stacking energy: -254.434 Base-Backbone interact. energy: 0.481 local terms energy: -338.478028 where: bonds (distance) C4'-P energy: -71.258 bonds (distance) P-C4' energy: -87.695 flat angles C4'-P-C4' energy: -74.333 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -50.345 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: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -715.936069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.936069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.736069 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -188.626 Base-Backbone interact. energy: -1.508 local terms energy: -323.115017 where: bonds (distance) C4'-P energy: -83.318 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -82.178 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -23.920 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1001.237225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.237225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.237225 (E_RNA) where: Base-Base interactions energy: -490.451 where: short stacking energy: -189.761 Base-Backbone interact. energy: -2.074 local terms energy: -328.712108 where: bonds (distance) C4'-P energy: -60.868 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -52.237 tors. eta vs tors. theta energy: -43.904 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -836.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.848106 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -196.666 Base-Backbone interact. energy: -0.242 local terms energy: -329.888742 where: bonds (distance) C4'-P energy: -73.038 bonds (distance) P-C4' energy: -86.635 flat angles C4'-P-C4' energy: -75.510 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -44.258 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -949.445833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.445833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.045833 (E_RNA) where: Base-Base interactions energy: -478.964 where: short stacking energy: -188.067 Base-Backbone interact. energy: -0.070 local terms energy: -312.011720 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -81.949 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -62.299 tors. eta vs tors. theta energy: -24.473 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: 7 Temperature: 1.300000 Total energy: -637.313145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.313145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313145 (E_RNA) where: Base-Base interactions energy: -294.191 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.329 local terms energy: -261.793073 where: bonds (distance) C4'-P energy: -65.567 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -76.187 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -4.589 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -531.712317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.512317 (E_RNA) where: Base-Base interactions energy: -238.673 where: short stacking energy: -123.386 Base-Backbone interact. energy: 1.583 local terms energy: -233.421877 where: bonds (distance) C4'-P energy: -56.657 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: -61.200 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1097.009736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.009736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.409736 (E_RNA) where: Base-Base interactions energy: -597.273 where: short stacking energy: -292.962 Base-Backbone interact. energy: -1.380 local terms energy: -404.756067 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -98.334 flat angles C4'-P-C4' energy: -93.022 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: -93.600 (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: 8 Temperature: 0.950000 Total energy: -986.459363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.259363 (E_RNA) where: Base-Base interactions energy: -511.272 where: short stacking energy: -294.538 Base-Backbone interact. energy: 0.188 local terms energy: -396.174883 where: bonds (distance) C4'-P energy: -97.121 bonds (distance) P-C4' energy: -86.465 flat angles C4'-P-C4' energy: -84.817 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -65.905 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1081.178435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.178435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.978435 (E_RNA) where: Base-Base interactions energy: -587.765 where: short stacking energy: -281.715 Base-Backbone interact. energy: -1.484 local terms energy: -403.729516 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -98.602 flat angles C4'-P-C4' energy: -92.713 flat angles P-C4'-P energy: -53.937 tors. eta vs tors. theta energy: -70.321 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -918.494078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.494078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.294078 (E_RNA) where: Base-Base interactions energy: -448.046 where: short stacking energy: -206.905 Base-Backbone interact. energy: -1.211 local terms energy: -363.037227 where: bonds (distance) C4'-P energy: -77.685 bonds (distance) P-C4' energy: -92.081 flat angles C4'-P-C4' energy: -70.291 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -59.112 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1167.060659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.060659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.860659 (E_RNA) where: Base-Base interactions energy: -627.584 where: short stacking energy: -271.644 Base-Backbone interact. energy: 0.480 local terms energy: -352.756475 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -80.400 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -65.414 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -930.905510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.305510 (E_RNA) where: Base-Base interactions energy: -460.311 where: short stacking energy: -192.819 Base-Backbone interact. energy: -1.379 local terms energy: -321.615507 where: bonds (distance) C4'-P energy: -85.136 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -40.856 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1094.479946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.479946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.679946 (E_RNA) where: Base-Base interactions energy: -589.468 where: short stacking energy: -228.146 Base-Backbone interact. energy: -1.724 local terms energy: -285.487685 where: bonds (distance) C4'-P energy: -93.004 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -39.391 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: 8 Temperature: 1.250000 Total energy: -841.261568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.261568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.261568 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -229.284 Base-Backbone interact. energy: 1.122 local terms energy: -293.813110 where: bonds (distance) C4'-P energy: -68.429 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -36.754 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: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -691.420797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.420797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420797 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -171.800 Base-Backbone interact. energy: 0.333 local terms energy: -270.544805 where: bonds (distance) C4'-P energy: -70.062 bonds (distance) P-C4' energy: -71.297 flat angles C4'-P-C4' energy: -62.380 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -17.752 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -635.185323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.185323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.185323 (E_RNA) where: Base-Base interactions energy: -287.220 where: short stacking energy: -129.284 Base-Backbone interact. energy: 1.322 local terms energy: -259.287603 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -61.934 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -4.766 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1203.721374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.721374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.521374 (E_RNA) where: Base-Base interactions energy: -682.741 where: short stacking energy: -306.560 Base-Backbone interact. energy: 0.618 local terms energy: -406.398830 where: bonds (distance) C4'-P energy: -89.455 bonds (distance) P-C4' energy: -90.933 flat angles C4'-P-C4' energy: -97.261 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: -115.200 (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: 9 Temperature: 0.950000 Total energy: -1189.657307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.657307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.857307 (E_RNA) where: Base-Base interactions energy: -681.095 where: short stacking energy: -334.041 Base-Backbone interact. energy: 1.196 local terms energy: -417.958316 where: bonds (distance) C4'-P energy: -93.384 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -91.013 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -86.056 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -943.049899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.049899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.249899 (E_RNA) where: Base-Base interactions energy: -523.526 where: short stacking energy: -263.533 Base-Backbone interact. energy: -1.916 local terms energy: -334.807610 where: bonds (distance) C4'-P energy: -77.700 bonds (distance) P-C4' energy: -82.294 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -61.855 Dist. restrs. and SS energy: -82.800 (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: 9 Temperature: 1.050000 Total energy: -1227.963420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.963420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.763420 (E_RNA) where: Base-Base interactions energy: -649.931 where: short stacking energy: -279.251 Base-Backbone interact. energy: -1.489 local terms energy: -389.343409 where: bonds (distance) C4'-P energy: -78.673 bonds (distance) P-C4' energy: -80.990 flat angles C4'-P-C4' energy: -93.540 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -78.960 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: 9 Temperature: 1.100000 Total energy: -870.524638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.524638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.724638 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -221.159 Base-Backbone interact. energy: -0.547 local terms energy: -351.350353 where: bonds (distance) C4'-P energy: -90.224 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -87.444 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -51.370 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1197.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.169210 (E_RNA) where: Base-Base interactions energy: -618.498 where: short stacking energy: -256.896 Base-Backbone interact. energy: -1.123 local terms energy: -354.547913 where: bonds (distance) C4'-P energy: -81.642 bonds (distance) P-C4' energy: -74.856 flat angles C4'-P-C4' energy: -92.887 flat angles P-C4'-P energy: -47.854 tors. eta vs tors. theta energy: -57.308 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -967.177222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.177222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.377222 (E_RNA) where: Base-Base interactions energy: -473.681 where: short stacking energy: -173.760 Base-Backbone interact. energy: -1.400 local terms energy: -310.295622 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -92.874 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -37.038 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -842.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.991326 (E_RNA) where: Base-Base interactions energy: -421.875 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.859 local terms energy: -297.257788 where: bonds (distance) C4'-P energy: -63.648 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -49.457 tors. eta vs tors. theta energy: -25.589 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -773.970619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.970619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.170619 (E_RNA) where: Base-Base interactions energy: -354.809 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.088 local terms energy: -264.273356 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: -154.800 (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: 9 Temperature: 1.350000 Total energy: -672.903759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.903759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103759 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -147.561 Base-Backbone interact. energy: 2.655 local terms energy: -286.252291 where: bonds (distance) C4'-P energy: -76.260 bonds (distance) P-C4' energy: -85.973 flat angles C4'-P-C4' energy: -70.925 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -19.779 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1246.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.318899 (E_RNA) where: Base-Base interactions energy: -743.905 where: short stacking energy: -324.318 Base-Backbone interact. energy: -0.301 local terms energy: -387.112489 where: bonds (distance) C4'-P energy: -78.385 bonds (distance) P-C4' energy: -78.806 flat angles C4'-P-C4' energy: -88.127 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -81.752 Dist. restrs. and SS energy: -115.200 (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: 10 Temperature: 0.950000 Total energy: -1138.648247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.648247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.048247 (E_RNA) where: Base-Base interactions energy: -643.977 where: short stacking energy: -286.528 Base-Backbone interact. energy: -0.097 local terms energy: -400.974139 where: bonds (distance) C4'-P energy: -83.932 bonds (distance) P-C4' energy: -94.677 flat angles C4'-P-C4' energy: -96.552 flat angles P-C4'-P energy: -58.369 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: -93.600 (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: 10 Temperature: 1.000000 Total energy: -1299.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.857625 (E_RNA) where: Base-Base interactions energy: -698.248 where: short stacking energy: -322.116 Base-Backbone interact. energy: 0.797 local terms energy: -395.406701 where: bonds (distance) C4'-P energy: -71.884 bonds (distance) P-C4' energy: -83.039 flat angles C4'-P-C4' energy: -96.577 flat angles P-C4'-P energy: -54.371 tors. eta vs tors. theta energy: -89.536 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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -892.781394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.781394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.981394 (E_RNA) where: Base-Base interactions energy: -457.293 where: short stacking energy: -225.768 Base-Backbone interact. energy: -0.518 local terms energy: -343.171237 where: bonds (distance) C4'-P energy: -82.470 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -82.330 flat angles P-C4'-P energy: -53.552 tors. eta vs tors. theta energy: -43.063 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: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1272.286698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.286698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.686698 (E_RNA) where: Base-Base interactions energy: -686.079 where: short stacking energy: -256.309 Base-Backbone interact. energy: -1.105 local terms energy: -365.501877 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -94.554 flat angles P-C4'-P energy: -51.574 tors. eta vs tors. theta energy: -62.491 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: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -832.014559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.014559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.014559 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -179.738 Base-Backbone interact. energy: -0.159 local terms energy: -311.260368 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -79.508 flat angles C4'-P-C4' energy: -77.346 flat angles P-C4'-P energy: -56.617 tors. eta vs tors. theta energy: -30.578 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: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1102.078869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.078869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.678869 (E_RNA) where: Base-Base interactions energy: -570.359 where: short stacking energy: -223.052 Base-Backbone interact. energy: 1.590 local terms energy: -320.909522 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -48.195 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: 10 Temperature: 1.250000 Total energy: -884.840952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.840952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.440952 (E_RNA) where: Base-Base interactions energy: -471.516 where: short stacking energy: -237.382 Base-Backbone interact. energy: 0.702 local terms energy: -282.626932 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -76.067 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -48.422 tors. eta vs tors. theta energy: -38.424 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -817.374936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.374936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.374936 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -182.436 Base-Backbone interact. energy: 11.617 local terms energy: -260.563273 where: bonds (distance) C4'-P energy: -60.542 bonds (distance) P-C4' energy: -61.990 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -27.407 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -725.664388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864388 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -157.098 Base-Backbone interact. energy: 0.414 local terms energy: -256.868948 where: bonds (distance) C4'-P energy: -65.643 bonds (distance) P-C4' energy: -72.734 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: -118.800 (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: 11 Temperature: 0.900000 Total energy: -1308.257886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.257886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.457886 (E_RNA) where: Base-Base interactions energy: -775.380 where: short stacking energy: -353.565 Base-Backbone interact. energy: 2.478 local terms energy: -407.556481 where: bonds (distance) C4'-P energy: -90.538 bonds (distance) P-C4' energy: -80.621 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -62.068 tors. eta vs tors. theta energy: -86.526 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1390.264167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.264167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.864167 (E_RNA) where: Base-Base interactions energy: -773.089 where: short stacking energy: -323.769 Base-Backbone interact. energy: -1.461 local terms energy: -394.313860 where: bonds (distance) C4'-P energy: -82.398 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -101.514 flat angles P-C4'-P energy: -50.385 tors. eta vs tors. theta energy: -74.730 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1126.885577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.885577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.085577 (E_RNA) where: Base-Base interactions energy: -654.150 where: short stacking energy: -308.302 Base-Backbone interact. energy: 0.603 local terms energy: -381.538409 where: bonds (distance) C4'-P energy: -87.026 bonds (distance) P-C4' energy: -90.954 flat angles C4'-P-C4' energy: -82.004 flat angles P-C4'-P energy: -53.668 tors. eta vs tors. theta energy: -67.886 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1379.457346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.457346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.657346 (E_RNA) where: Base-Base interactions energy: -758.920 where: short stacking energy: -288.544 Base-Backbone interact. energy: -0.204 local terms energy: -375.532841 where: bonds (distance) C4'-P energy: -81.939 bonds (distance) P-C4' energy: -91.682 flat angles C4'-P-C4' energy: -77.489 flat angles P-C4'-P energy: -52.702 tors. eta vs tors. theta energy: -71.720 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: 11 Temperature: 1.100000 Total energy: -923.323495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.323495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.323495 (E_RNA) where: Base-Base interactions energy: -454.570 where: short stacking energy: -242.841 Base-Backbone interact. energy: 0.979 local terms energy: -352.732740 where: bonds (distance) C4'-P energy: -70.546 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -93.456 flat angles P-C4'-P energy: -65.365 tors. eta vs tors. theta energy: -45.275 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: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1185.058996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.058996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.858996 (E_RNA) where: Base-Base interactions energy: -597.078 where: short stacking energy: -236.115 Base-Backbone interact. energy: -1.897 local terms energy: -353.884352 where: bonds (distance) C4'-P energy: -76.118 bonds (distance) P-C4' energy: -94.586 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -62.620 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: 11 Temperature: 1.200000 Total energy: -838.689740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.689740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.089740 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -186.944 Base-Backbone interact. energy: -1.094 local terms energy: -289.867511 where: bonds (distance) C4'-P energy: -72.436 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: -129.600 (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: 11 Temperature: 1.250000 Total energy: -944.222885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.222885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.422885 (E_RNA) where: Base-Base interactions energy: -506.582 where: short stacking energy: -208.500 Base-Backbone interact. energy: 5.035 local terms energy: -278.875999 where: bonds (distance) C4'-P energy: -72.518 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -35.673 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -855.277451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.277451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.877451 (E_RNA) where: Base-Base interactions energy: -452.219 where: short stacking energy: -212.746 Base-Backbone interact. energy: 2.250 local terms energy: -282.908532 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -70.545 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -49.957 tors. eta vs tors. theta energy: -26.823 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -777.126870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.126870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526870 (E_RNA) where: Base-Base interactions energy: -408.363 where: short stacking energy: -206.655 Base-Backbone interact. energy: 0.454 local terms energy: -257.617480 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -56.735 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -39.284 tors. eta vs tors. theta energy: -34.021 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: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1484.832972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.832972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.632972 (E_RNA) where: Base-Base interactions energy: -841.777 where: short stacking energy: -360.278 Base-Backbone interact. energy: 1.191 local terms energy: -430.047761 where: bonds (distance) C4'-P energy: -86.909 bonds (distance) P-C4' energy: -99.003 flat angles C4'-P-C4' energy: -93.918 flat angles P-C4'-P energy: -58.923 tors. eta vs tors. theta energy: -91.296 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: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1338.161893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.161893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.361893 (E_RNA) where: Base-Base interactions energy: -802.629 where: short stacking energy: -348.199 Base-Backbone interact. energy: 0.663 local terms energy: -399.395889 where: bonds (distance) C4'-P energy: -87.142 bonds (distance) P-C4' energy: -90.782 flat angles C4'-P-C4' energy: -92.882 flat angles P-C4'-P energy: -52.581 tors. eta vs tors. theta energy: -76.009 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1476.132175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.132175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.732175 (E_RNA) where: Base-Base interactions energy: -825.512 where: short stacking energy: -302.742 Base-Backbone interact. energy: -2.041 local terms energy: -400.178838 where: bonds (distance) C4'-P energy: -92.090 bonds (distance) P-C4' energy: -90.312 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -53.444 tors. eta vs tors. theta energy: -82.667 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1092.560175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.560175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.560175 (E_RNA) where: Base-Base interactions energy: -612.108 where: short stacking energy: -269.639 Base-Backbone interact. energy: -3.321 local terms energy: -387.131296 where: bonds (distance) C4'-P energy: -80.011 bonds (distance) P-C4' energy: -86.582 flat angles C4'-P-C4' energy: -92.010 flat angles P-C4'-P energy: -58.036 tors. eta vs tors. theta energy: -70.494 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1309.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.758298 (E_RNA) where: Base-Base interactions energy: -697.092 where: short stacking energy: -281.512 Base-Backbone interact. energy: -1.108 local terms energy: -375.558439 where: bonds (distance) C4'-P energy: -82.429 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -86.600 flat angles P-C4'-P energy: -52.993 tors. eta vs tors. theta energy: -76.971 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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -913.510241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.510241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.910241 (E_RNA) where: Base-Base interactions energy: -457.017 where: short stacking energy: -231.356 Base-Backbone interact. energy: -0.219 local terms energy: -308.674805 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -88.608 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -35.224 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: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1139.105491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.105491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.505491 (E_RNA) where: Base-Base interactions energy: -635.234 where: short stacking energy: -252.790 Base-Backbone interact. energy: -0.842 local terms energy: -310.429763 where: bonds (distance) C4'-P energy: -70.823 bonds (distance) P-C4' energy: -81.679 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -51.426 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -887.982509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.982509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.982509 (E_RNA) where: Base-Base interactions energy: -447.680 where: short stacking energy: -188.188 Base-Backbone interact. energy: 1.777 local terms energy: -280.079320 where: bonds (distance) C4'-P energy: -75.236 bonds (distance) P-C4' energy: -70.099 flat angles C4'-P-C4' energy: -79.223 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -28.264 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -833.361731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.361731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.361731 (E_RNA) where: Base-Base interactions energy: -402.643 where: short stacking energy: -199.899 Base-Backbone interact. energy: 1.446 local terms energy: -297.165195 where: bonds (distance) C4'-P energy: -80.108 bonds (distance) P-C4' energy: -83.130 flat angles C4'-P-C4' energy: -65.579 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -38.196 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -857.398788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.398788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.598788 (E_RNA) where: Base-Base interactions energy: -455.575 where: short stacking energy: -182.743 Base-Backbone interact. energy: 0.240 local terms energy: -274.263864 where: bonds (distance) C4'-P energy: -70.533 bonds (distance) P-C4' energy: -67.982 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -34.112 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: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1490.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.950444 (E_RNA) where: Base-Base interactions energy: -821.936 where: short stacking energy: -343.787 Base-Backbone interact. energy: -0.682 local terms energy: -434.333212 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -87.672 flat angles C4'-P-C4' energy: -97.609 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -90.890 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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1524.451082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.451082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.451082 (E_RNA) where: Base-Base interactions energy: -852.194 where: short stacking energy: -334.972 Base-Backbone interact. energy: -1.458 local terms energy: -400.799790 where: bonds (distance) C4'-P energy: -79.073 bonds (distance) P-C4' energy: -81.842 flat angles C4'-P-C4' energy: -93.466 flat angles P-C4'-P energy: -53.506 tors. eta vs tors. theta energy: -92.912 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1279.602388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.602388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.402388 (E_RNA) where: Base-Base interactions energy: -778.942 where: short stacking energy: -322.264 Base-Backbone interact. energy: -0.661 local terms energy: -366.799322 where: bonds (distance) C4'-P energy: -76.327 bonds (distance) P-C4' energy: -77.424 flat angles C4'-P-C4' energy: -87.269 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -74.725 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1425.194641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.194641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.394641 (E_RNA) where: Base-Base interactions energy: -777.535 where: short stacking energy: -327.279 Base-Backbone interact. energy: -1.880 local terms energy: -391.979873 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -89.948 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -55.105 tors. eta vs tors. theta energy: -86.209 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1065.755141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.755141 (E_RNA) where: Base-Base interactions energy: -607.280 where: short stacking energy: -256.041 Base-Backbone interact. energy: -2.274 local terms energy: -366.201406 where: bonds (distance) C4'-P energy: -73.436 bonds (distance) P-C4' energy: -88.672 flat angles C4'-P-C4' energy: -78.839 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -71.874 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: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1202.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.281537 (E_RNA) where: Base-Base interactions energy: -660.423 where: short stacking energy: -262.480 Base-Backbone interact. energy: 1.444 local terms energy: -347.302414 where: bonds (distance) C4'-P energy: -85.287 bonds (distance) P-C4' energy: -82.405 flat angles C4'-P-C4' energy: -73.161 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -64.512 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -936.462834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.462834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.062834 (E_RNA) where: Base-Base interactions energy: -461.004 where: short stacking energy: -196.755 Base-Backbone interact. energy: 5.799 local terms energy: -295.858219 where: bonds (distance) C4'-P energy: -76.884 bonds (distance) P-C4' energy: -74.125 flat angles C4'-P-C4' energy: -75.664 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -34.334 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -935.372710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.372710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.772710 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -177.319 Base-Backbone interact. energy: -1.146 local terms energy: -300.180515 where: bonds (distance) C4'-P energy: -86.291 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -18.977 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -839.915587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.915587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715587 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -183.735 Base-Backbone interact. energy: -2.798 local terms energy: -312.563699 where: bonds (distance) C4'-P energy: -81.512 bonds (distance) P-C4' energy: -78.378 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -52.486 tors. eta vs tors. theta energy: -26.697 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: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -831.224975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.224975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.824975 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -176.524 Base-Backbone interact. energy: -2.329 local terms energy: -258.139662 where: bonds (distance) C4'-P energy: -57.481 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -20.607 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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1627.771949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.771949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.171949 (E_RNA) where: Base-Base interactions energy: -916.977 where: short stacking energy: -357.870 Base-Backbone interact. energy: -3.650 local terms energy: -442.545009 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -98.516 flat angles C4'-P-C4' energy: -101.029 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -105.149 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: 14 Temperature: 0.950000 Total energy: -1480.990177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.990177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.590177 (E_RNA) where: Base-Base interactions energy: -813.086 where: short stacking energy: -339.449 Base-Backbone interact. energy: -1.661 local terms energy: -435.842757 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -94.783 flat angles C4'-P-C4' energy: -95.874 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -89.153 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1503.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.312091 (E_RNA) where: Base-Base interactions energy: -847.057 where: short stacking energy: -328.209 Base-Backbone interact. energy: 0.304 local terms energy: -395.559684 where: bonds (distance) C4'-P energy: -86.446 bonds (distance) P-C4' energy: -84.409 flat angles C4'-P-C4' energy: -85.545 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -81.464 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1247.414773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.414773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.214773 (E_RNA) where: Base-Base interactions energy: -719.495 where: short stacking energy: -275.761 Base-Backbone interact. energy: 0.628 local terms energy: -386.347634 where: bonds (distance) C4'-P energy: -82.240 bonds (distance) P-C4' energy: -82.571 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -57.983 tors. eta vs tors. theta energy: -63.626 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1287.624298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.624298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.824298 (E_RNA) where: Base-Base interactions energy: -713.371 where: short stacking energy: -291.240 Base-Backbone interact. energy: -2.109 local terms energy: -372.343929 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -87.435 flat angles C4'-P-C4' energy: -85.576 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -76.675 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -998.600256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.600256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.000256 (E_RNA) where: Base-Base interactions energy: -548.350 where: short stacking energy: -227.394 Base-Backbone interact. energy: -3.745 local terms energy: -352.904921 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -91.312 flat angles C4'-P-C4' energy: -84.143 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: -93.600 (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: 14 Temperature: 1.200000 Total energy: -1119.875995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.875995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.275995 (E_RNA) where: Base-Base interactions energy: -567.065 where: short stacking energy: -253.712 Base-Backbone interact. energy: 2.475 local terms energy: -353.685523 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -80.530 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -54.203 tors. eta vs tors. theta energy: -53.592 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: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1010.457219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.457219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.057219 (E_RNA) where: Base-Base interactions energy: -492.050 where: short stacking energy: -209.285 Base-Backbone interact. energy: -1.152 local terms energy: -322.855014 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -79.984 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -42.695 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -873.609441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.609441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.009441 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -202.947 Base-Backbone interact. energy: 0.458 local terms energy: -314.346655 where: bonds (distance) C4'-P energy: -72.174 bonds (distance) P-C4' energy: -65.722 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: -129.600 (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: 14 Temperature: 1.350000 Total energy: -929.717113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.717113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.317113 (E_RNA) where: Base-Base interactions energy: -468.168 where: short stacking energy: -176.450 Base-Backbone interact. energy: 2.864 local terms energy: -288.013376 where: bonds (distance) C4'-P energy: -71.262 bonds (distance) P-C4' energy: -80.680 flat angles C4'-P-C4' energy: -72.490 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -26.688 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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1625.060469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.060469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.660469 (E_RNA) where: Base-Base interactions energy: -922.321 where: short stacking energy: -358.803 Base-Backbone interact. energy: -1.844 local terms energy: -434.494785 where: bonds (distance) C4'-P energy: -93.335 bonds (distance) P-C4' energy: -88.643 flat angles C4'-P-C4' energy: -93.123 flat angles P-C4'-P energy: -66.440 tors. eta vs tors. theta energy: -92.955 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: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1547.556842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.556842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.156842 (E_RNA) where: Base-Base interactions energy: -858.434 where: short stacking energy: -342.093 Base-Backbone interact. energy: -3.913 local terms energy: -418.810258 where: bonds (distance) C4'-P energy: -92.856 bonds (distance) P-C4' energy: -85.362 flat angles C4'-P-C4' energy: -97.481 flat angles P-C4'-P energy: -57.755 tors. eta vs tors. theta energy: -85.356 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: 15 Temperature: 1.000000 Total energy: -1424.655075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.655075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.055075 (E_RNA) where: Base-Base interactions energy: -796.846 where: short stacking energy: -325.123 Base-Backbone interact. energy: -0.103 local terms energy: -408.106401 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -93.758 flat angles C4'-P-C4' energy: -96.042 flat angles P-C4'-P energy: -50.753 tors. eta vs tors. theta energy: -81.192 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1370.772775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.772775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.372775 (E_RNA) where: Base-Base interactions energy: -772.316 where: short stacking energy: -309.670 Base-Backbone interact. energy: -1.255 local terms energy: -384.801874 where: bonds (distance) C4'-P energy: -90.569 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -87.068 flat angles P-C4'-P energy: -55.636 tors. eta vs tors. theta energy: -81.267 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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1215.387939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.387939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.187939 (E_RNA) where: Base-Base interactions energy: -720.260 where: short stacking energy: -262.634 Base-Backbone interact. energy: -1.178 local terms energy: -351.749769 where: bonds (distance) C4'-P energy: -82.834 bonds (distance) P-C4' energy: -70.511 flat angles C4'-P-C4' energy: -81.415 flat angles P-C4'-P energy: -61.481 tors. eta vs tors. theta energy: -55.510 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1214.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.714370 (E_RNA) where: Base-Base interactions energy: -660.998 where: short stacking energy: -257.390 Base-Backbone interact. energy: -1.319 local terms energy: -325.397132 where: bonds (distance) C4'-P energy: -74.853 bonds (distance) P-C4' energy: -88.489 flat angles C4'-P-C4' energy: -69.643 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -49.194 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: 15 Temperature: 1.200000 Total energy: -912.308243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.308243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.508243 (E_RNA) where: Base-Base interactions energy: -489.274 where: short stacking energy: -233.579 Base-Backbone interact. energy: -2.500 local terms energy: -328.734775 where: bonds (distance) C4'-P energy: -73.306 bonds (distance) P-C4' energy: -78.374 flat angles C4'-P-C4' energy: -78.635 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -55.463 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1044.391889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.391889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.191889 (E_RNA) where: Base-Base interactions energy: -507.017 where: short stacking energy: -209.966 Base-Backbone interact. energy: 1.741 local terms energy: -324.915393 where: bonds (distance) C4'-P energy: -75.222 bonds (distance) P-C4' energy: -82.947 flat angles C4'-P-C4' energy: -73.969 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -40.049 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: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -859.438862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.438862 (E_RNA) where: Base-Base interactions energy: -438.765 where: short stacking energy: -191.235 Base-Backbone interact. energy: 0.422 local terms energy: -295.096559 where: bonds (distance) C4'-P energy: -73.662 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -41.525 tors. eta vs tors. theta energy: -35.943 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: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1026.665115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.665115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.865115 (E_RNA) where: Base-Base interactions energy: -553.634 where: short stacking energy: -214.834 Base-Backbone interact. energy: -2.994 local terms energy: -270.237308 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -80.057 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -43.404 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1591.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.944080 (E_RNA) where: Base-Base interactions energy: -913.844 where: short stacking energy: -352.775 Base-Backbone interact. energy: 2.567 local terms energy: -426.667125 where: bonds (distance) C4'-P energy: -94.685 bonds (distance) P-C4' energy: -91.807 flat angles C4'-P-C4' energy: -88.995 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -94.435 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1545.414454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.414454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.214454 (E_RNA) where: Base-Base interactions energy: -854.624 where: short stacking energy: -337.090 Base-Backbone interact. energy: 0.612 local terms energy: -423.202795 where: bonds (distance) C4'-P energy: -80.495 bonds (distance) P-C4' energy: -99.115 flat angles C4'-P-C4' energy: -91.652 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -91.912 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: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1450.623816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.623816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.223816 (E_RNA) where: Base-Base interactions energy: -809.101 where: short stacking energy: -325.825 Base-Backbone interact. energy: -2.060 local terms energy: -418.062713 where: bonds (distance) C4'-P energy: -91.676 bonds (distance) P-C4' energy: -84.089 flat angles C4'-P-C4' energy: -96.729 flat angles P-C4'-P energy: -51.251 tors. eta vs tors. theta energy: -94.318 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1395.739547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.739547 (E_RNA) where: Base-Base interactions energy: -785.671 where: short stacking energy: -312.168 Base-Backbone interact. energy: -3.939 local terms energy: -381.129173 where: bonds (distance) C4'-P energy: -78.750 bonds (distance) P-C4' energy: -80.897 flat angles C4'-P-C4' energy: -96.733 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -77.247 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: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1284.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.002592 (E_RNA) where: Base-Base interactions energy: -706.836 where: short stacking energy: -288.961 Base-Backbone interact. energy: 0.507 local terms energy: -342.673973 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -84.592 flat angles C4'-P-C4' energy: -78.912 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -57.758 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1085.375491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.975491 (E_RNA) where: Base-Base interactions energy: -619.438 where: short stacking energy: -239.736 Base-Backbone interact. energy: -2.498 local terms energy: -323.040102 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -76.641 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -40.996 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1088.727946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.727946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.127946 (E_RNA) where: Base-Base interactions energy: -539.497 where: short stacking energy: -215.416 Base-Backbone interact. energy: 1.876 local terms energy: -322.506720 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -86.150 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -50.031 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -810.131535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.131535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.131535 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -188.319 Base-Backbone interact. energy: 0.515 local terms energy: -305.099085 where: bonds (distance) C4'-P energy: -78.971 bonds (distance) P-C4' energy: -85.005 flat angles C4'-P-C4' energy: -86.548 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -29.373 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: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1102.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.434128 (E_RNA) where: Base-Base interactions energy: -568.201 where: short stacking energy: -207.984 Base-Backbone interact. energy: -1.231 local terms energy: -304.002674 where: bonds (distance) C4'-P energy: -84.490 bonds (distance) P-C4' energy: -86.185 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -36.245 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -838.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.007072 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -185.298 Base-Backbone interact. energy: -2.625 local terms energy: -268.499977 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -26.092 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1619.916549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.916549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.516549 (E_RNA) where: Base-Base interactions energy: -912.901 where: short stacking energy: -341.432 Base-Backbone interact. energy: -0.981 local terms energy: -439.634762 where: bonds (distance) C4'-P energy: -88.667 bonds (distance) P-C4' energy: -92.136 flat angles C4'-P-C4' energy: -100.032 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -102.144 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1568.063258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.063258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.063258 (E_RNA) where: Base-Base interactions energy: -885.382 where: short stacking energy: -353.176 Base-Backbone interact. energy: -1.120 local terms energy: -429.561337 where: bonds (distance) C4'-P energy: -81.966 bonds (distance) P-C4' energy: -87.722 flat angles C4'-P-C4' energy: -95.485 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: -97.544 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1488.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.388009 (E_RNA) where: Base-Base interactions energy: -840.499 where: short stacking energy: -342.306 Base-Backbone interact. energy: -1.183 local terms energy: -427.706386 where: bonds (distance) C4'-P energy: -84.496 bonds (distance) P-C4' energy: -99.088 flat angles C4'-P-C4' energy: -94.048 flat angles P-C4'-P energy: -49.656 tors. eta vs tors. theta energy: -100.418 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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1444.217721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.217721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.817721 (E_RNA) where: Base-Base interactions energy: -819.225 where: short stacking energy: -318.679 Base-Backbone interact. energy: -2.857 local terms energy: -391.736028 where: bonds (distance) C4'-P energy: -83.825 bonds (distance) P-C4' energy: -77.199 flat angles C4'-P-C4' energy: -87.891 flat angles P-C4'-P energy: -61.216 tors. eta vs tors. theta energy: -81.606 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: 17 Temperature: 1.100000 Total energy: -1268.189393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.189393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.989393 (E_RNA) where: Base-Base interactions energy: -662.661 where: short stacking energy: -245.777 Base-Backbone interact. energy: 0.689 local terms energy: -356.016982 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -84.340 flat angles C4'-P-C4' energy: -91.104 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -71.469 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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1086.540430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.540430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.140430 (E_RNA) where: Base-Base interactions energy: -583.844 where: short stacking energy: -247.857 Base-Backbone interact. energy: -0.832 local terms energy: -352.464681 where: bonds (distance) C4'-P energy: -75.337 bonds (distance) P-C4' energy: -90.647 flat angles C4'-P-C4' energy: -75.920 flat angles P-C4'-P energy: -52.742 tors. eta vs tors. theta energy: -57.818 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: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1166.271324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.271324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.471324 (E_RNA) where: Base-Base interactions energy: -583.370 where: short stacking energy: -242.369 Base-Backbone interact. energy: -2.019 local terms energy: -327.082009 where: bonds (distance) C4'-P energy: -88.630 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -71.727 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -53.104 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: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1206.952655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.952655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.152655 (E_RNA) where: Base-Base interactions energy: -656.415 where: short stacking energy: -240.474 Base-Backbone interact. energy: 9.940 local terms energy: -324.677967 where: bonds (distance) C4'-P energy: -66.302 bonds (distance) P-C4' energy: -79.615 flat angles C4'-P-C4' energy: -71.200 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -53.138 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -740.833748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.833748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.633748 (E_RNA) where: Base-Base interactions energy: -348.064 where: short stacking energy: -159.561 Base-Backbone interact. energy: 0.272 local terms energy: -286.842184 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -77.137 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -28.838 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: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -836.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.979662 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.569 local terms energy: -268.166753 where: bonds (distance) C4'-P energy: -62.965 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: -154.800 (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: 18 Temperature: 0.900000 Total energy: -1608.534908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.534908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.334908 (E_RNA) where: Base-Base interactions energy: -927.356 where: short stacking energy: -354.789 Base-Backbone interact. energy: -0.938 local terms energy: -421.040947 where: bonds (distance) C4'-P energy: -88.552 bonds (distance) P-C4' energy: -79.638 flat angles C4'-P-C4' energy: -97.010 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -93.036 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1596.917360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.517360 (E_RNA) where: Base-Base interactions energy: -929.236 where: short stacking energy: -352.709 Base-Backbone interact. energy: 1.170 local terms energy: -411.451751 where: bonds (distance) C4'-P energy: -73.702 bonds (distance) P-C4' energy: -84.384 flat angles C4'-P-C4' energy: -97.792 flat angles P-C4'-P energy: -57.757 tors. eta vs tors. theta energy: -97.816 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: 18 Temperature: 1.000000 Total energy: -1496.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.506771 (E_RNA) where: Base-Base interactions energy: -870.614 where: short stacking energy: -359.284 Base-Backbone interact. energy: -3.633 local terms energy: -404.259252 where: bonds (distance) C4'-P energy: -81.704 bonds (distance) P-C4' energy: -83.364 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -58.416 tors. eta vs tors. theta energy: -96.364 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1432.124341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.124341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.324341 (E_RNA) where: Base-Base interactions energy: -808.657 where: short stacking energy: -317.619 Base-Backbone interact. energy: -2.426 local terms energy: -376.241904 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -63.740 tors. eta vs tors. theta energy: -82.595 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: 18 Temperature: 1.100000 Total energy: -1283.511890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.511890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.111890 (E_RNA) where: Base-Base interactions energy: -669.467 where: short stacking energy: -277.247 Base-Backbone interact. energy: -0.470 local terms energy: -365.174902 where: bonds (distance) C4'-P energy: -81.410 bonds (distance) P-C4' energy: -94.680 flat angles C4'-P-C4' energy: -78.814 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -62.913 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1062.189687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.189687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.589687 (E_RNA) where: Base-Base interactions energy: -586.878 where: short stacking energy: -270.514 Base-Backbone interact. energy: -0.933 local terms energy: -326.778711 where: bonds (distance) C4'-P energy: -78.717 bonds (distance) P-C4' energy: -78.544 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -41.695 tors. eta vs tors. theta energy: -48.655 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: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1258.331997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.331997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.331997 (E_RNA) where: Base-Base interactions energy: -672.841 where: short stacking energy: -268.349 Base-Backbone interact. energy: -0.417 local terms energy: -360.073842 where: bonds (distance) C4'-P energy: -77.484 bonds (distance) P-C4' energy: -87.980 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -52.554 tors. eta vs tors. theta energy: -71.160 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1140.725706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.725706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.925706 (E_RNA) where: Base-Base interactions energy: -581.173 where: short stacking energy: -264.767 Base-Backbone interact. energy: -0.926 local terms energy: -331.827175 where: bonds (distance) C4'-P energy: -70.909 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -82.968 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -64.767 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: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -904.560177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.560177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.960177 (E_RNA) where: Base-Base interactions energy: -444.327 where: short stacking energy: -205.512 Base-Backbone interact. energy: -0.349 local terms energy: -294.283781 where: bonds (distance) C4'-P energy: -70.121 bonds (distance) P-C4' energy: -63.038 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -42.403 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: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -754.259738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.259738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.459738 (E_RNA) where: Base-Base interactions energy: -337.949 where: short stacking energy: -170.460 Base-Backbone interact. energy: -3.381 local terms energy: -285.129047 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -73.305 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -34.067 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1643.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.568985 (E_RNA) where: Base-Base interactions energy: -923.083 where: short stacking energy: -372.206 Base-Backbone interact. energy: -0.687 local terms energy: -458.798895 where: bonds (distance) C4'-P energy: -91.225 bonds (distance) P-C4' energy: -94.048 flat angles C4'-P-C4' energy: -92.684 flat angles P-C4'-P energy: -71.778 tors. eta vs tors. theta energy: -109.063 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1592.143380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.143380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.543380 (E_RNA) where: Base-Base interactions energy: -898.035 where: short stacking energy: -370.837 Base-Backbone interact. energy: -0.952 local terms energy: -437.556627 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -87.856 flat angles C4'-P-C4' energy: -96.678 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -113.251 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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1487.262606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.262606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.662606 (E_RNA) where: Base-Base interactions energy: -827.054 where: short stacking energy: -334.972 Base-Backbone interact. energy: -3.184 local terms energy: -437.423787 where: bonds (distance) C4'-P energy: -90.117 bonds (distance) P-C4' energy: -94.111 flat angles C4'-P-C4' energy: -92.304 flat angles P-C4'-P energy: -67.031 tors. eta vs tors. theta energy: -93.861 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1502.946730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.946730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.946730 (E_RNA) where: Base-Base interactions energy: -863.887 where: short stacking energy: -336.722 Base-Backbone interact. energy: -0.975 local terms energy: -386.084938 where: bonds (distance) C4'-P energy: -84.528 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -92.976 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: 19 Temperature: 1.100000 Total energy: -1316.852147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.852147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.452147 (E_RNA) where: Base-Base interactions energy: -715.851 where: short stacking energy: -260.740 Base-Backbone interact. energy: -2.043 local terms energy: -350.557687 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -80.173 flat angles C4'-P-C4' energy: -76.103 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -59.578 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: 19 Temperature: 1.150000 Total energy: -1309.854720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.854720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.854720 (E_RNA) where: Base-Base interactions energy: -755.256 where: short stacking energy: -306.807 Base-Backbone interact. energy: -1.072 local terms energy: -328.526963 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -78.295 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -71.371 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1010.053336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.053336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.253336 (E_RNA) where: Base-Base interactions energy: -540.971 where: short stacking energy: -253.938 Base-Backbone interact. energy: 5.013 local terms energy: -328.295634 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -84.506 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -52.217 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1228.800032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.800032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.200032 (E_RNA) where: Base-Base interactions energy: -656.467 where: short stacking energy: -281.924 Base-Backbone interact. energy: -1.488 local terms energy: -333.244393 where: bonds (distance) C4'-P energy: -68.324 bonds (distance) P-C4' energy: -79.355 flat angles C4'-P-C4' energy: -76.574 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -69.731 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -999.370303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.370303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.570303 (E_RNA) where: Base-Base interactions energy: -495.841 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.957 local terms energy: -293.771852 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -35.504 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: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -720.957786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.957786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757786 (E_RNA) where: Base-Base interactions energy: -342.395 where: short stacking energy: -174.948 Base-Backbone interact. energy: -1.400 local terms energy: -252.962862 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -63.200 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -25.512 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1656.565854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.565854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.765854 (E_RNA) where: Base-Base interactions energy: -940.560 where: short stacking energy: -370.725 Base-Backbone interact. energy: -0.196 local terms energy: -444.009126 where: bonds (distance) C4'-P energy: -79.266 bonds (distance) P-C4' energy: -91.747 flat angles C4'-P-C4' energy: -96.979 flat angles P-C4'-P energy: -63.271 tors. eta vs tors. theta energy: -112.747 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1583.057329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.057329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.857329 (E_RNA) where: Base-Base interactions energy: -888.788 where: short stacking energy: -317.380 Base-Backbone interact. energy: -4.322 local terms energy: -421.747293 where: bonds (distance) C4'-P energy: -88.623 bonds (distance) P-C4' energy: -96.791 flat angles C4'-P-C4' energy: -88.014 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -87.979 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1519.152764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.152764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.752764 (E_RNA) where: Base-Base interactions energy: -868.668 where: short stacking energy: -317.270 Base-Backbone interact. energy: -0.142 local terms energy: -392.943294 where: bonds (distance) C4'-P energy: -86.309 bonds (distance) P-C4' energy: -72.738 flat angles C4'-P-C4' energy: -78.130 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -95.325 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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1458.563706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.563706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.763706 (E_RNA) where: Base-Base interactions energy: -822.606 where: short stacking energy: -336.327 Base-Backbone interact. energy: -2.232 local terms energy: -406.925832 where: bonds (distance) C4'-P energy: -87.054 bonds (distance) P-C4' energy: -92.489 flat angles C4'-P-C4' energy: -93.849 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -84.449 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1357.433796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.433796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.833796 (E_RNA) where: Base-Base interactions energy: -758.749 where: short stacking energy: -292.565 Base-Backbone interact. energy: 2.193 local terms energy: -354.276903 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -91.911 flat angles P-C4'-P energy: -52.520 tors. eta vs tors. theta energy: -79.047 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: 20 Temperature: 1.150000 Total energy: -1235.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.060158 (E_RNA) where: Base-Base interactions energy: -638.308 where: short stacking energy: -239.564 Base-Backbone interact. energy: 1.186 local terms energy: -353.938134 where: bonds (distance) C4'-P energy: -75.227 bonds (distance) P-C4' energy: -76.187 flat angles C4'-P-C4' energy: -79.621 flat angles P-C4'-P energy: -57.701 tors. eta vs tors. theta energy: -65.203 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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1243.348249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.348249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.748249 (E_RNA) where: Base-Base interactions energy: -636.856 where: short stacking energy: -252.004 Base-Backbone interact. energy: 4.392 local terms energy: -373.284530 where: bonds (distance) C4'-P energy: -79.551 bonds (distance) P-C4' energy: -81.120 flat angles C4'-P-C4' energy: -85.432 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -76.499 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1003.439929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.439929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.439929 (E_RNA) where: Base-Base interactions energy: -537.116 where: short stacking energy: -233.601 Base-Backbone interact. energy: 1.126 local terms energy: -314.450022 where: bonds (distance) C4'-P energy: -77.517 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -75.634 flat angles P-C4'-P energy: -47.676 tors. eta vs tors. theta energy: -41.668 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1088.472716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.472716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.672716 (E_RNA) where: Base-Base interactions energy: -557.518 where: short stacking energy: -219.614 Base-Backbone interact. energy: -0.935 local terms energy: -303.219693 where: bonds (distance) C4'-P energy: -76.991 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -66.408 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -47.925 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -740.545940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.545940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.345940 (E_RNA) where: Base-Base interactions energy: -336.036 where: short stacking energy: -148.756 Base-Backbone interact. energy: 4.061 local terms energy: -284.370418 where: bonds (distance) C4'-P energy: -68.419 bonds (distance) P-C4' energy: -94.190 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -16.218 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1688.854979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.854979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.054979 (E_RNA) where: Base-Base interactions energy: -974.783 where: short stacking energy: -397.836 Base-Backbone interact. energy: -2.472 local terms energy: -457.800055 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -87.502 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -60.947 tors. eta vs tors. theta energy: -116.132 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: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1615.827624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.827624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.227624 (E_RNA) where: Base-Base interactions energy: -906.076 where: short stacking energy: -346.080 Base-Backbone interact. energy: -2.937 local terms energy: -433.214686 where: bonds (distance) C4'-P energy: -88.123 bonds (distance) P-C4' energy: -95.453 flat angles C4'-P-C4' energy: -91.802 flat angles P-C4'-P energy: -59.859 tors. eta vs tors. theta energy: -97.977 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1615.450382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.450382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.650382 (E_RNA) where: Base-Base interactions energy: -920.605 where: short stacking energy: -349.707 Base-Backbone interact. energy: -2.675 local terms energy: -411.370706 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -77.113 flat angles C4'-P-C4' energy: -90.948 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -96.470 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: 21 Temperature: 1.050000 Total energy: -1500.082632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.082632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.482632 (E_RNA) where: Base-Base interactions energy: -869.717 where: short stacking energy: -350.946 Base-Backbone interact. energy: 1.038 local terms energy: -402.803531 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -100.026 flat angles P-C4'-P energy: -59.204 tors. eta vs tors. theta energy: -105.738 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1362.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.828261 (E_RNA) where: Base-Base interactions energy: -739.667 where: short stacking energy: -300.667 Base-Backbone interact. energy: 8.013 local terms energy: -382.174356 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -88.634 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -57.878 tors. eta vs tors. theta energy: -75.626 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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1268.729751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.729751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.329751 (E_RNA) where: Base-Base interactions energy: -663.008 where: short stacking energy: -287.474 Base-Backbone interact. energy: 1.140 local terms energy: -358.462274 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -90.638 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -71.832 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: 21 Temperature: 1.200000 Total energy: -1225.682279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.682279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.882279 (E_RNA) where: Base-Base interactions energy: -664.205 where: short stacking energy: -249.354 Base-Backbone interact. energy: 0.951 local terms energy: -326.628192 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -78.231 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -56.889 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: 21 Temperature: 1.250000 Total energy: -1240.441387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.441387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.241387 (E_RNA) where: Base-Base interactions energy: -661.990 where: short stacking energy: -248.451 Base-Backbone interact. energy: -2.486 local terms energy: -343.765265 where: bonds (distance) C4'-P energy: -74.950 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -67.552 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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -974.981393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.981393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.581393 (E_RNA) where: Base-Base interactions energy: -527.724 where: short stacking energy: -233.658 Base-Backbone interact. energy: 1.093 local terms energy: -289.950277 where: bonds (distance) C4'-P energy: -63.679 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -76.733 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -37.369 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -753.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.928852 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -166.148 Base-Backbone interact. energy: -1.998 local terms energy: -268.043595 where: bonds (distance) C4'-P energy: -57.027 bonds (distance) P-C4' energy: -79.671 flat angles C4'-P-C4' energy: -63.601 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -19.667 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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1700.241519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.241519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.041519 (E_RNA) where: Base-Base interactions energy: -971.537 where: short stacking energy: -384.285 Base-Backbone interact. energy: -2.554 local terms energy: -466.951116 where: bonds (distance) C4'-P energy: -96.775 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -97.596 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -110.992 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1604.028001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.028001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.428001 (E_RNA) where: Base-Base interactions energy: -904.541 where: short stacking energy: -334.799 Base-Backbone interact. energy: 1.002 local terms energy: -435.888718 where: bonds (distance) C4'-P energy: -94.194 bonds (distance) P-C4' energy: -93.833 flat angles C4'-P-C4' energy: -92.001 flat angles P-C4'-P energy: -57.337 tors. eta vs tors. theta energy: -98.524 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1628.662445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.662445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.262445 (E_RNA) where: Base-Base interactions energy: -946.754 where: short stacking energy: -361.784 Base-Backbone interact. energy: 3.645 local terms energy: -410.153414 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -85.159 flat angles C4'-P-C4' energy: -87.230 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -107.167 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: 22 Temperature: 1.050000 Total energy: -1518.158687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.958687 (E_RNA) where: Base-Base interactions energy: -868.003 where: short stacking energy: -362.889 Base-Backbone interact. energy: -0.142 local terms energy: -426.813907 where: bonds (distance) C4'-P energy: -93.840 bonds (distance) P-C4' energy: -82.465 flat angles C4'-P-C4' energy: -91.138 flat angles P-C4'-P energy: -64.002 tors. eta vs tors. theta energy: -95.368 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: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1419.644588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.644588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.844588 (E_RNA) where: Base-Base interactions energy: -772.675 where: short stacking energy: -317.548 Base-Backbone interact. energy: -3.766 local terms energy: -389.403830 where: bonds (distance) C4'-P energy: -88.031 bonds (distance) P-C4' energy: -80.845 flat angles C4'-P-C4' energy: -84.615 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -88.654 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1339.542327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.542327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.142327 (E_RNA) where: Base-Base interactions energy: -709.958 where: short stacking energy: -307.026 Base-Backbone interact. energy: 0.050 local terms energy: -363.234490 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -80.345 flat angles C4'-P-C4' energy: -83.638 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -88.156 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1228.823239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.823239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.223239 (E_RNA) where: Base-Base interactions energy: -692.976 where: short stacking energy: -254.630 Base-Backbone interact. energy: -3.145 local terms energy: -295.101435 where: bonds (distance) C4'-P energy: -70.613 bonds (distance) P-C4' energy: -72.939 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -55.826 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1227.696140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.696140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.696140 (E_RNA) where: Base-Base interactions energy: -643.065 where: short stacking energy: -259.514 Base-Backbone interact. energy: 1.618 local terms energy: -343.248554 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -83.825 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -70.312 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: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -959.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.784440 (E_RNA) where: Base-Base interactions energy: -509.554 where: short stacking energy: -226.564 Base-Backbone interact. energy: 13.048 local terms energy: -308.277548 where: bonds (distance) C4'-P energy: -75.968 bonds (distance) P-C4' energy: -77.783 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -51.717 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: -154.800 (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: 22 Temperature: 1.350000 Total energy: -797.491044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.491044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.891044 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -176.663 Base-Backbone interact. energy: 0.290 local terms energy: -274.785795 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -74.268 flat angles C4'-P-C4' energy: -69.398 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: -129.600 (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: 23 Temperature: 0.900000 Total energy: -1687.760374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.760374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.560374 (E_RNA) where: Base-Base interactions energy: -959.189 where: short stacking energy: -387.021 Base-Backbone interact. energy: -2.998 local terms energy: -457.373875 where: bonds (distance) C4'-P energy: -84.240 bonds (distance) P-C4' energy: -89.282 flat angles C4'-P-C4' energy: -101.923 flat angles P-C4'-P energy: -67.288 tors. eta vs tors. theta energy: -114.640 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: 23 Temperature: 0.950000 Total energy: -1590.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.685407 (E_RNA) where: Base-Base interactions energy: -901.204 where: short stacking energy: -334.662 Base-Backbone interact. energy: -2.417 local terms energy: -417.063913 where: bonds (distance) C4'-P energy: -91.068 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -92.569 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -90.622 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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1591.070983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.070983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.070983 (E_RNA) where: Base-Base interactions energy: -899.831 where: short stacking energy: -354.926 Base-Backbone interact. energy: -1.399 local terms energy: -428.840981 where: bonds (distance) C4'-P energy: -93.916 bonds (distance) P-C4' energy: -80.932 flat angles C4'-P-C4' energy: -77.967 flat angles P-C4'-P energy: -62.155 tors. eta vs tors. theta energy: -113.871 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: 23 Temperature: 1.050000 Total energy: -1550.094551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.094551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.494551 (E_RNA) where: Base-Base interactions energy: -891.445 where: short stacking energy: -383.754 Base-Backbone interact. energy: 0.064 local terms energy: -430.113359 where: bonds (distance) C4'-P energy: -76.812 bonds (distance) P-C4' energy: -78.979 flat angles C4'-P-C4' energy: -96.530 flat angles P-C4'-P energy: -64.223 tors. eta vs tors. theta energy: -113.570 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1437.392052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.392052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.792052 (E_RNA) where: Base-Base interactions energy: -791.699 where: short stacking energy: -319.409 Base-Backbone interact. energy: -0.204 local terms energy: -371.888796 where: bonds (distance) C4'-P energy: -95.591 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -80.000 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: 23 Temperature: 1.150000 Total energy: -1344.627537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.627537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.227537 (E_RNA) where: Base-Base interactions energy: -717.306 where: short stacking energy: -295.973 Base-Backbone interact. energy: 2.218 local terms energy: -381.139735 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -85.657 flat angles C4'-P-C4' energy: -80.324 flat angles P-C4'-P energy: -53.772 tors. eta vs tors. theta energy: -83.342 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: 23 Temperature: 1.200000 Total energy: -1248.106463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.106463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.306463 (E_RNA) where: Base-Base interactions energy: -672.402 where: short stacking energy: -256.286 Base-Backbone interact. energy: 2.917 local terms energy: -342.821316 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -79.155 flat angles P-C4'-P energy: -44.497 tors. eta vs tors. theta energy: -75.419 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: 23 Temperature: 1.250000 Total energy: -1255.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.067935 (E_RNA) where: Base-Base interactions energy: -673.378 where: short stacking energy: -250.630 Base-Backbone interact. energy: -1.694 local terms energy: -333.995361 where: bonds (distance) C4'-P energy: -85.024 bonds (distance) P-C4' energy: -73.871 flat angles C4'-P-C4' energy: -75.917 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -60.116 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -933.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.355244 (E_RNA) where: Base-Base interactions energy: -470.867 where: short stacking energy: -211.957 Base-Backbone interact. energy: 3.975 local terms energy: -310.462651 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -82.890 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -43.722 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -728.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903294 (E_RNA) where: Base-Base interactions energy: -344.379 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.106 local terms energy: -267.418349 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -71.308 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -16.112 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: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1705.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.859698 (E_RNA) where: Base-Base interactions energy: -1002.908 where: short stacking energy: -389.728 Base-Backbone interact. energy: -4.130 local terms energy: -449.821456 where: bonds (distance) C4'-P energy: -85.884 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -97.837 flat angles P-C4'-P energy: -67.270 tors. eta vs tors. theta energy: -109.912 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1592.306168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.306168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.706168 (E_RNA) where: Base-Base interactions energy: -914.290 where: short stacking energy: -335.335 Base-Backbone interact. energy: -2.213 local terms energy: -402.202957 where: bonds (distance) C4'-P energy: -77.566 bonds (distance) P-C4' energy: -92.637 flat angles C4'-P-C4' energy: -82.378 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -94.160 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1635.324323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.324323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.524323 (E_RNA) where: Base-Base interactions energy: -957.531 where: short stacking energy: -372.575 Base-Backbone interact. energy: 0.517 local terms energy: -415.510620 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -78.024 flat angles C4'-P-C4' energy: -100.546 flat angles P-C4'-P energy: -53.410 tors. eta vs tors. theta energy: -107.028 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: 24 Temperature: 1.050000 Total energy: -1547.629182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.629182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.629182 (E_RNA) where: Base-Base interactions energy: -879.080 where: short stacking energy: -350.976 Base-Backbone interact. energy: -0.692 local terms energy: -433.857654 where: bonds (distance) C4'-P energy: -80.393 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -57.934 tors. eta vs tors. theta energy: -113.681 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1494.295282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.295282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.895282 (E_RNA) where: Base-Base interactions energy: -826.271 where: short stacking energy: -310.351 Base-Backbone interact. energy: -2.353 local terms energy: -372.271289 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -84.059 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -92.700 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: 24 Temperature: 1.150000 Total energy: -1372.252086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.252086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.852086 (E_RNA) where: Base-Base interactions energy: -761.380 where: short stacking energy: -336.350 Base-Backbone interact. energy: -1.326 local terms energy: -361.146059 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -83.831 flat angles C4'-P-C4' energy: -81.096 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -82.289 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1371.433493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.433493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.833493 (E_RNA) where: Base-Base interactions energy: -752.157 where: short stacking energy: -296.286 Base-Backbone interact. energy: -1.908 local terms energy: -334.768154 where: bonds (distance) C4'-P energy: -65.200 bonds (distance) P-C4' energy: -73.899 flat angles C4'-P-C4' energy: -69.571 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -80.874 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1256.092690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.092690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.292690 (E_RNA) where: Base-Base interactions energy: -706.033 where: short stacking energy: -286.812 Base-Backbone interact. energy: -1.423 local terms energy: -321.836768 where: bonds (distance) C4'-P energy: -65.627 bonds (distance) P-C4' energy: -72.612 flat angles C4'-P-C4' energy: -71.181 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -66.268 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: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -930.334787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.334787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.534787 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -191.400 Base-Backbone interact. energy: 0.100 local terms energy: -310.422731 where: bonds (distance) C4'-P energy: -75.415 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -91.425 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: -154.800 (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: 24 Temperature: 1.350000 Total energy: -728.190150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.190150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.990150 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.985 local terms energy: -263.014418 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -86.414 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: -115.200 (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: 25 Temperature: 0.900000 Total energy: -1679.705258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.705258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.505258 (E_RNA) where: Base-Base interactions energy: -958.245 where: short stacking energy: -377.034 Base-Backbone interact. energy: -5.039 local terms energy: -457.221579 where: bonds (distance) C4'-P energy: -82.731 bonds (distance) P-C4' energy: -97.541 flat angles C4'-P-C4' energy: -92.406 flat angles P-C4'-P energy: -80.360 tors. eta vs tors. theta energy: -104.183 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1686.742075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.742075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.342075 (E_RNA) where: Base-Base interactions energy: -968.482 where: short stacking energy: -388.265 Base-Backbone interact. energy: 2.639 local terms energy: -445.498888 where: bonds (distance) C4'-P energy: -98.073 bonds (distance) P-C4' energy: -76.089 flat angles C4'-P-C4' energy: -94.160 flat angles P-C4'-P energy: -63.495 tors. eta vs tors. theta energy: -113.683 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1576.587339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.587339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.787339 (E_RNA) where: Base-Base interactions energy: -906.188 where: short stacking energy: -332.200 Base-Backbone interact. energy: -3.298 local terms energy: -395.301609 where: bonds (distance) C4'-P energy: -76.554 bonds (distance) P-C4' energy: -87.141 flat angles C4'-P-C4' energy: -85.113 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -100.659 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: 25 Temperature: 1.050000 Total energy: -1546.050237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.050237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.450237 (E_RNA) where: Base-Base interactions energy: -892.834 where: short stacking energy: -364.592 Base-Backbone interact. energy: -3.234 local terms energy: -430.382600 where: bonds (distance) C4'-P energy: -86.903 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -93.352 flat angles P-C4'-P energy: -61.660 tors. eta vs tors. theta energy: -112.964 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1530.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.624426 (E_RNA) where: Base-Base interactions energy: -857.854 where: short stacking energy: -342.781 Base-Backbone interact. energy: 0.640 local terms energy: -370.410167 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -75.813 flat angles C4'-P-C4' energy: -93.091 flat angles P-C4'-P energy: -53.704 tors. eta vs tors. theta energy: -84.040 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: 25 Temperature: 1.150000 Total energy: -1474.165144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.165144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.965144 (E_RNA) where: Base-Base interactions energy: -805.046 where: short stacking energy: -322.833 Base-Backbone interact. energy: -1.115 local terms energy: -399.804432 where: bonds (distance) C4'-P energy: -75.571 bonds (distance) P-C4' energy: -84.899 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -57.312 tors. eta vs tors. theta energy: -95.598 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: 25 Temperature: 1.200000 Total energy: -1369.956346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.956346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.356346 (E_RNA) where: Base-Base interactions energy: -753.202 where: short stacking energy: -295.797 Base-Backbone interact. energy: 0.167 local terms energy: -343.321268 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -77.209 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1248.934670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.934670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.134670 (E_RNA) where: Base-Base interactions energy: -684.725 where: short stacking energy: -257.054 Base-Backbone interact. energy: -3.472 local terms energy: -324.936901 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -86.425 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -40.492 tors. eta vs tors. theta energy: -62.383 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -947.519094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.519094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.919094 (E_RNA) where: Base-Base interactions energy: -476.782 where: short stacking energy: -198.274 Base-Backbone interact. energy: -1.761 local terms energy: -312.376684 where: bonds (distance) C4'-P energy: -84.483 bonds (distance) P-C4' energy: -90.357 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -39.493 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -713.921646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.921646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121646 (E_RNA) where: Base-Base interactions energy: -349.325 where: short stacking energy: -159.820 Base-Backbone interact. energy: 4.140 local terms energy: -267.936245 where: bonds (distance) C4'-P energy: -66.116 bonds (distance) P-C4' energy: -86.494 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -10.793 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: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1695.651286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.651286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.851286 (E_RNA) where: Base-Base interactions energy: -998.411 where: short stacking energy: -381.696 Base-Backbone interact. energy: -4.335 local terms energy: -421.105252 where: bonds (distance) C4'-P energy: -74.782 bonds (distance) P-C4' energy: -88.657 flat angles C4'-P-C4' energy: -93.916 flat angles P-C4'-P energy: -58.341 tors. eta vs tors. theta energy: -105.409 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: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1714.909392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.909392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.709392 (E_RNA) where: Base-Base interactions energy: -957.597 where: short stacking energy: -393.461 Base-Backbone interact. energy: -1.380 local terms energy: -469.732927 where: bonds (distance) C4'-P energy: -102.706 bonds (distance) P-C4' energy: -104.183 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -63.084 tors. eta vs tors. theta energy: -110.449 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: 26 Temperature: 1.000000 Total energy: -1581.044047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.044047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.444047 (E_RNA) where: Base-Base interactions energy: -916.847 where: short stacking energy: -355.206 Base-Backbone interact. energy: -2.151 local terms energy: -397.446221 where: bonds (distance) C4'-P energy: -84.716 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -90.872 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -87.624 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: 26 Temperature: 1.050000 Total energy: -1564.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.026719 (E_RNA) where: Base-Base interactions energy: -896.428 where: short stacking energy: -385.524 Base-Backbone interact. energy: -2.631 local terms energy: -434.967951 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -93.751 flat angles C4'-P-C4' energy: -99.731 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -107.628 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1540.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.860290 (E_RNA) where: Base-Base interactions energy: -856.342 where: short stacking energy: -352.868 Base-Backbone interact. energy: -2.202 local terms energy: -394.316731 where: bonds (distance) C4'-P energy: -77.063 bonds (distance) P-C4' energy: -75.051 flat angles C4'-P-C4' energy: -86.155 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -96.809 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: 26 Temperature: 1.150000 Total energy: -1507.712751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.712751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.312751 (E_RNA) where: Base-Base interactions energy: -848.235 where: short stacking energy: -322.263 Base-Backbone interact. energy: -0.813 local terms energy: -383.264159 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -56.361 tors. eta vs tors. theta energy: -100.764 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: 26 Temperature: 1.200000 Total energy: -1417.474287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.474287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.674287 (E_RNA) where: Base-Base interactions energy: -764.797 where: short stacking energy: -297.237 Base-Backbone interact. energy: 1.928 local terms energy: -364.805257 where: bonds (distance) C4'-P energy: -78.374 bonds (distance) P-C4' energy: -71.493 flat angles C4'-P-C4' energy: -83.024 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -88.087 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: 26 Temperature: 1.250000 Total energy: -1263.857647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.857647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.657647 (E_RNA) where: Base-Base interactions energy: -669.618 where: short stacking energy: -277.115 Base-Backbone interact. energy: -1.780 local terms energy: -360.259585 where: bonds (distance) C4'-P energy: -69.376 bonds (distance) P-C4' energy: -79.160 flat angles C4'-P-C4' energy: -93.898 flat angles P-C4'-P energy: -46.038 tors. eta vs tors. theta energy: -71.787 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: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -923.634290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.634290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.834290 (E_RNA) where: Base-Base interactions energy: -493.923 where: short stacking energy: -215.029 Base-Backbone interact. energy: 9.628 local terms energy: -284.538948 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -65.821 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: -154.800 (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: 26 Temperature: 1.350000 Total energy: -701.690477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.690477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090477 (E_RNA) where: Base-Base interactions energy: -335.431 where: short stacking energy: -155.604 Base-Backbone interact. energy: -1.282 local terms energy: -271.377875 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: -93.600 (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: 27 Temperature: 0.900000 Total energy: -1702.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.978465 (E_RNA) where: Base-Base interactions energy: -985.318 where: short stacking energy: -371.835 Base-Backbone interact. energy: -2.699 local terms energy: -456.961168 where: bonds (distance) C4'-P energy: -91.433 bonds (distance) P-C4' energy: -97.373 flat angles C4'-P-C4' energy: -89.700 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -115.002 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1722.747568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.747568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.947568 (E_RNA) where: Base-Base interactions energy: -999.474 where: short stacking energy: -392.352 Base-Backbone interact. energy: -2.069 local terms energy: -449.404503 where: bonds (distance) C4'-P energy: -95.793 bonds (distance) P-C4' energy: -88.801 flat angles C4'-P-C4' energy: -97.968 flat angles P-C4'-P energy: -55.424 tors. eta vs tors. theta energy: -111.419 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1543.741869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.741869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.341869 (E_RNA) where: Base-Base interactions energy: -866.049 where: short stacking energy: -339.982 Base-Backbone interact. energy: -3.299 local terms energy: -398.993919 where: bonds (distance) C4'-P energy: -75.060 bonds (distance) P-C4' energy: -92.025 flat angles C4'-P-C4' energy: -84.625 flat angles P-C4'-P energy: -50.669 tors. eta vs tors. theta energy: -96.615 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1656.558018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.558018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.758018 (E_RNA) where: Base-Base interactions energy: -912.557 where: short stacking energy: -397.372 Base-Backbone interact. energy: -1.892 local terms energy: -443.308924 where: bonds (distance) C4'-P energy: -77.053 bonds (distance) P-C4' energy: -92.834 flat angles C4'-P-C4' energy: -94.099 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -129.199 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: 27 Temperature: 1.100000 Total energy: -1538.294502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.294502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.694502 (E_RNA) where: Base-Base interactions energy: -893.747 where: short stacking energy: -359.890 Base-Backbone interact. energy: -2.410 local terms energy: -404.537840 where: bonds (distance) C4'-P energy: -69.946 bonds (distance) P-C4' energy: -77.086 flat angles C4'-P-C4' energy: -87.008 flat angles P-C4'-P energy: -61.246 tors. eta vs tors. theta energy: -109.251 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: 27 Temperature: 1.150000 Total energy: -1537.084470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.084470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.284470 (E_RNA) where: Base-Base interactions energy: -864.097 where: short stacking energy: -335.997 Base-Backbone interact. energy: -1.139 local terms energy: -382.047643 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -47.641 tors. eta vs tors. theta energy: -100.439 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1447.610119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.610119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.210119 (E_RNA) where: Base-Base interactions energy: -757.361 where: short stacking energy: -302.137 Base-Backbone interact. energy: 0.780 local terms energy: -388.628972 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -86.209 flat angles C4'-P-C4' energy: -86.785 flat angles P-C4'-P energy: -59.360 tors. eta vs tors. theta energy: -78.571 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: 27 Temperature: 1.250000 Total energy: -1266.377485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.377485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.577485 (E_RNA) where: Base-Base interactions energy: -673.499 where: short stacking energy: -269.790 Base-Backbone interact. energy: -1.155 local terms energy: -337.923269 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -77.447 flat angles P-C4'-P energy: -45.234 tors. eta vs tors. theta energy: -76.574 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: 27 Temperature: 1.300000 Total energy: -961.505158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.505158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.705158 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.289 local terms energy: -332.230019 where: bonds (distance) C4'-P energy: -68.888 bonds (distance) P-C4' energy: -93.578 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: -154.800 (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: 27 Temperature: 1.350000 Total energy: -679.503490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.503490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903490 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -145.988 Base-Backbone interact. energy: 6.566 local terms energy: -271.143994 where: bonds (distance) C4'-P energy: -73.107 bonds (distance) P-C4' energy: -86.344 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -51.276 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: -93.600 (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: 28 Temperature: 0.900000 Total energy: -1693.418437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.418437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.218437 (E_RNA) where: Base-Base interactions energy: -1002.860 where: short stacking energy: -377.708 Base-Backbone interact. energy: -5.672 local terms energy: -425.686534 where: bonds (distance) C4'-P energy: -73.362 bonds (distance) P-C4' energy: -77.018 flat angles C4'-P-C4' energy: -103.241 flat angles P-C4'-P energy: -57.631 tors. eta vs tors. theta energy: -114.435 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1673.143548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.143548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.343548 (E_RNA) where: Base-Base interactions energy: -958.015 where: short stacking energy: -396.708 Base-Backbone interact. energy: -1.239 local terms energy: -433.088957 where: bonds (distance) C4'-P energy: -79.746 bonds (distance) P-C4' energy: -84.302 flat angles C4'-P-C4' energy: -95.226 flat angles P-C4'-P energy: -54.108 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1708.768706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.768706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.368706 (E_RNA) where: Base-Base interactions energy: -993.106 where: short stacking energy: -404.003 Base-Backbone interact. energy: -1.494 local terms energy: -420.768777 where: bonds (distance) C4'-P energy: -74.803 bonds (distance) P-C4' energy: -82.457 flat angles C4'-P-C4' energy: -89.967 flat angles P-C4'-P energy: -50.702 tors. eta vs tors. theta energy: -122.840 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: 28 Temperature: 1.050000 Total energy: -1559.963060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.963060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.163060 (E_RNA) where: Base-Base interactions energy: -923.423 where: short stacking energy: -339.741 Base-Backbone interact. energy: -2.538 local terms energy: -371.201947 where: bonds (distance) C4'-P energy: -78.770 bonds (distance) P-C4' energy: -85.076 flat angles C4'-P-C4' energy: -84.297 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -86.854 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1550.920061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.920061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.920061 (E_RNA) where: Base-Base interactions energy: -886.987 where: short stacking energy: -375.274 Base-Backbone interact. energy: -1.604 local terms energy: -419.328532 where: bonds (distance) C4'-P energy: -74.576 bonds (distance) P-C4' energy: -84.310 flat angles C4'-P-C4' energy: -87.946 flat angles P-C4'-P energy: -58.586 tors. eta vs tors. theta energy: -113.911 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: 28 Temperature: 1.150000 Total energy: -1577.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.014918 (E_RNA) where: Base-Base interactions energy: -890.838 where: short stacking energy: -333.622 Base-Backbone interact. energy: 1.375 local terms energy: -394.551583 where: bonds (distance) C4'-P energy: -71.406 bonds (distance) P-C4' energy: -75.631 flat angles C4'-P-C4' energy: -93.407 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -111.245 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: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1393.034067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.034067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.834067 (E_RNA) where: Base-Base interactions energy: -750.408 where: short stacking energy: -309.974 Base-Backbone interact. energy: -0.094 local terms energy: -374.332690 where: bonds (distance) C4'-P energy: -67.314 bonds (distance) P-C4' energy: -69.043 flat angles C4'-P-C4' energy: -91.616 flat angles P-C4'-P energy: -61.529 tors. eta vs tors. theta energy: -84.831 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: 28 Temperature: 1.250000 Total energy: -1242.351419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.351419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.551419 (E_RNA) where: Base-Base interactions energy: -650.696 where: short stacking energy: -267.084 Base-Backbone interact. energy: 0.257 local terms energy: -356.112498 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -87.161 flat angles C4'-P-C4' energy: -81.771 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -62.258 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: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -933.945410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.945410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.945410 (E_RNA) where: Base-Base interactions energy: -469.472 where: short stacking energy: -207.361 Base-Backbone interact. energy: -2.841 local terms energy: -317.632067 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -96.964 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -44.649 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -670.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.829596 (E_RNA) where: Base-Base interactions energy: -291.298 where: short stacking energy: -152.516 Base-Backbone interact. energy: -4.032 local terms energy: -285.499202 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -78.290 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -8.622 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1703.870720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.870720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.470720 (E_RNA) where: Base-Base interactions energy: -978.470 where: short stacking energy: -402.063 Base-Backbone interact. energy: -5.510 local terms energy: -462.490740 where: bonds (distance) C4'-P energy: -89.778 bonds (distance) P-C4' energy: -85.686 flat angles C4'-P-C4' energy: -109.007 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -114.910 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: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1759.488449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.488449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.688449 (E_RNA) where: Base-Base interactions energy: -996.458 where: short stacking energy: -396.986 Base-Backbone interact. energy: -0.679 local terms energy: -454.551204 where: bonds (distance) C4'-P energy: -86.914 bonds (distance) P-C4' energy: -79.988 flat angles C4'-P-C4' energy: -88.069 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -130.551 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1677.834862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.834862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.834862 (E_RNA) where: Base-Base interactions energy: -945.441 where: short stacking energy: -397.759 Base-Backbone interact. energy: -1.182 local terms energy: -461.211331 where: bonds (distance) C4'-P energy: -92.567 bonds (distance) P-C4' energy: -87.897 flat angles C4'-P-C4' energy: -98.506 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -120.216 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: 29 Temperature: 1.050000 Total energy: -1584.372187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.372187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.972187 (E_RNA) where: Base-Base interactions energy: -934.922 where: short stacking energy: -390.963 Base-Backbone interact. energy: 2.286 local terms energy: -421.335462 where: bonds (distance) C4'-P energy: -82.740 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -97.466 flat angles P-C4'-P energy: -56.476 tors. eta vs tors. theta energy: -116.597 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: 29 Temperature: 1.100000 Total energy: -1508.093316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.093316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.093316 (E_RNA) where: Base-Base interactions energy: -870.877 where: short stacking energy: -307.112 Base-Backbone interact. energy: -3.310 local terms energy: -363.906816 where: bonds (distance) C4'-P energy: -72.285 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -89.119 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: 29 Temperature: 1.150000 Total energy: -1638.770505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.770505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.370505 (E_RNA) where: Base-Base interactions energy: -950.950 where: short stacking energy: -381.593 Base-Backbone interact. energy: -2.187 local terms energy: -401.233811 where: bonds (distance) C4'-P energy: -72.891 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -81.338 flat angles P-C4'-P energy: -59.499 tors. eta vs tors. theta energy: -123.669 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: 29 Temperature: 1.200000 Total energy: -1389.868148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.868148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.868148 (E_RNA) where: Base-Base interactions energy: -775.418 where: short stacking energy: -299.849 Base-Backbone interact. energy: -1.409 local terms energy: -334.040761 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -65.950 flat angles C4'-P-C4' energy: -77.730 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -76.741 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1244.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.176595 (E_RNA) where: Base-Base interactions energy: -696.490 where: short stacking energy: -267.860 Base-Backbone interact. energy: 1.976 local terms energy: -299.662296 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -68.543 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -62.010 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -968.830893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.830893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.230893 (E_RNA) where: Base-Base interactions energy: -487.732 where: short stacking energy: -229.290 Base-Backbone interact. energy: -1.350 local terms energy: -323.149146 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -81.318 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -57.328 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: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -684.357147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.357147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557147 (E_RNA) where: Base-Base interactions energy: -343.287 where: short stacking energy: -148.329 Base-Backbone interact. energy: 1.166 local terms energy: -259.436561 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -76.400 flat angles C4'-P-C4' energy: -59.885 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: -82.800 (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: 30 Temperature: 0.900000 Total energy: -1779.415147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.415147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.015147 (E_RNA) where: Base-Base interactions energy: -1026.454 where: short stacking energy: -419.140 Base-Backbone interact. energy: -0.256 local terms energy: -450.304937 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -86.948 flat angles C4'-P-C4' energy: -89.274 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -133.721 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1673.665351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.665351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.665351 (E_RNA) where: Base-Base interactions energy: -986.670 where: short stacking energy: -391.380 Base-Backbone interact. energy: -0.677 local terms energy: -434.317962 where: bonds (distance) C4'-P energy: -85.365 bonds (distance) P-C4' energy: -80.675 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -62.336 tors. eta vs tors. theta energy: -114.346 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1629.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.596054 (E_RNA) where: Base-Base interactions energy: -962.011 where: short stacking energy: -392.517 Base-Backbone interact. energy: -0.710 local terms energy: -437.874878 where: bonds (distance) C4'-P energy: -78.192 bonds (distance) P-C4' energy: -89.405 flat angles C4'-P-C4' energy: -101.311 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -112.346 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: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1612.367879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.367879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.367879 (E_RNA) where: Base-Base interactions energy: -899.058 where: short stacking energy: -385.380 Base-Backbone interact. energy: 1.115 local terms energy: -444.424646 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -96.425 flat angles C4'-P-C4' energy: -79.664 flat angles P-C4'-P energy: -66.162 tors. eta vs tors. theta energy: -119.602 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: 30 Temperature: 1.100000 Total energy: -1647.512406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.512406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.512406 (E_RNA) where: Base-Base interactions energy: -953.637 where: short stacking energy: -386.784 Base-Backbone interact. energy: 8.510 local terms energy: -396.385046 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -62.814 flat angles C4'-P-C4' energy: -87.918 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -118.835 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1487.380210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.380210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.380210 (E_RNA) where: Base-Base interactions energy: -840.990 where: short stacking energy: -314.924 Base-Backbone interact. energy: 14.186 local terms energy: -381.575969 where: bonds (distance) C4'-P energy: -77.173 bonds (distance) P-C4' energy: -89.153 flat angles C4'-P-C4' energy: -80.031 flat angles P-C4'-P energy: -49.464 tors. eta vs tors. theta energy: -85.754 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: 30 Temperature: 1.200000 Total energy: -1428.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.041055 (E_RNA) where: Base-Base interactions energy: -776.815 where: short stacking energy: -296.131 Base-Backbone interact. energy: 0.292 local terms energy: -356.517409 where: bonds (distance) C4'-P energy: -78.116 bonds (distance) P-C4' energy: -71.210 flat angles C4'-P-C4' energy: -75.308 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -82.511 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: 30 Temperature: 1.250000 Total energy: -1211.294605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.294605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.494605 (E_RNA) where: Base-Base interactions energy: -659.921 where: short stacking energy: -267.236 Base-Backbone interact. energy: 2.183 local terms energy: -326.756639 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -69.332 flat angles C4'-P-C4' energy: -77.916 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -56.389 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: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -950.375664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.375664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.175664 (E_RNA) where: Base-Base interactions energy: -477.517 where: short stacking energy: -224.071 Base-Backbone interact. energy: -2.002 local terms energy: -319.657114 where: bonds (distance) C4'-P energy: -80.872 bonds (distance) P-C4' energy: -73.312 flat angles C4'-P-C4' energy: -75.331 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -41.119 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -704.169248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.169248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.969248 (E_RNA) where: Base-Base interactions energy: -357.313 where: short stacking energy: -152.731 Base-Backbone interact. energy: -4.021 local terms energy: -245.635660 where: bonds (distance) C4'-P energy: -68.290 bonds (distance) P-C4' energy: -76.413 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -4.899 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1779.064693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.064693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.664693 (E_RNA) where: Base-Base interactions energy: -996.570 where: short stacking energy: -412.559 Base-Backbone interact. energy: -1.237 local terms energy: -469.857925 where: bonds (distance) C4'-P energy: -91.362 bonds (distance) P-C4' energy: -93.474 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -131.628 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1662.091906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.091906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.091906 (E_RNA) where: Base-Base interactions energy: -980.570 where: short stacking energy: -373.908 Base-Backbone interact. energy: -3.884 local terms energy: -416.637261 where: bonds (distance) C4'-P energy: -75.222 bonds (distance) P-C4' energy: -81.051 flat angles C4'-P-C4' energy: -87.689 flat angles P-C4'-P energy: -74.596 tors. eta vs tors. theta energy: -98.079 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: 31 Temperature: 1.000000 Total energy: -1634.008143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.008143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.408143 (E_RNA) where: Base-Base interactions energy: -961.896 where: short stacking energy: -401.062 Base-Backbone interact. energy: 3.697 local terms energy: -438.208997 where: bonds (distance) C4'-P energy: -90.195 bonds (distance) P-C4' energy: -80.230 flat angles C4'-P-C4' energy: -83.219 flat angles P-C4'-P energy: -67.064 tors. eta vs tors. theta energy: -117.501 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: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1694.060639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.060639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.260639 (E_RNA) where: Base-Base interactions energy: -939.593 where: short stacking energy: -376.067 Base-Backbone interact. energy: 0.731 local terms energy: -456.398727 where: bonds (distance) C4'-P energy: -89.962 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -96.323 flat angles P-C4'-P energy: -55.772 tors. eta vs tors. theta energy: -124.174 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1593.649692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.649692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.049692 (E_RNA) where: Base-Base interactions energy: -921.013 where: short stacking energy: -345.503 Base-Backbone interact. energy: -2.106 local terms energy: -405.930945 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -63.932 tors. eta vs tors. theta energy: -110.478 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: 31 Temperature: 1.150000 Total energy: -1478.207648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.207648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.607648 (E_RNA) where: Base-Base interactions energy: -807.431 where: short stacking energy: -333.026 Base-Backbone interact. energy: 0.082 local terms energy: -388.258766 where: bonds (distance) C4'-P energy: -82.634 bonds (distance) P-C4' energy: -75.787 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -95.859 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: 31 Temperature: 1.200000 Total energy: -1425.308364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.308364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.708364 (E_RNA) where: Base-Base interactions energy: -811.786 where: short stacking energy: -302.995 Base-Backbone interact. energy: -1.550 local terms energy: -356.371659 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -89.939 flat angles C4'-P-C4' energy: -82.219 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -75.243 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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1188.984635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.984635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.584635 (E_RNA) where: Base-Base interactions energy: -626.087 where: short stacking energy: -234.975 Base-Backbone interact. energy: -0.145 local terms energy: -323.353155 where: bonds (distance) C4'-P energy: -68.263 bonds (distance) P-C4' energy: -83.585 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -55.378 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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -996.331040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.331040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.731040 (E_RNA) where: Base-Base interactions energy: -525.132 where: short stacking energy: -244.886 Base-Backbone interact. energy: -0.426 local terms energy: -314.173325 where: bonds (distance) C4'-P energy: -72.397 bonds (distance) P-C4' energy: -78.730 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -54.673 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: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -697.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.093498 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.236 local terms energy: -244.807955 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -65.332 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -10.497 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1798.573440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.573440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.573440 (E_RNA) where: Base-Base interactions energy: -1004.773 where: short stacking energy: -437.987 Base-Backbone interact. energy: -1.701 local terms energy: -477.099103 where: bonds (distance) C4'-P energy: -77.574 bonds (distance) P-C4' energy: -95.615 flat angles C4'-P-C4' energy: -102.380 flat angles P-C4'-P energy: -69.919 tors. eta vs tors. theta energy: -131.611 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: 32 Temperature: 0.950000 Total energy: -1671.718427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.718427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.918427 (E_RNA) where: Base-Base interactions energy: -960.774 where: short stacking energy: -368.395 Base-Backbone interact. energy: -2.841 local terms energy: -445.304070 where: bonds (distance) C4'-P energy: -80.938 bonds (distance) P-C4' energy: -86.594 flat angles C4'-P-C4' energy: -89.158 flat angles P-C4'-P energy: -69.570 tors. eta vs tors. theta energy: -119.045 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1710.094110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.094110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.894110 (E_RNA) where: Base-Base interactions energy: -960.854 where: short stacking energy: -377.389 Base-Backbone interact. energy: 1.060 local terms energy: -455.099522 where: bonds (distance) C4'-P energy: -95.898 bonds (distance) P-C4' energy: -83.442 flat angles C4'-P-C4' energy: -98.185 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -129.523 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: 32 Temperature: 1.050000 Total energy: -1589.258873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.258873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.258873 (E_RNA) where: Base-Base interactions energy: -941.809 where: short stacking energy: -375.909 Base-Backbone interact. energy: 2.951 local terms energy: -407.400385 where: bonds (distance) C4'-P energy: -78.508 bonds (distance) P-C4' energy: -74.574 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -56.066 tors. eta vs tors. theta energy: -109.241 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1598.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.557829 (E_RNA) where: Base-Base interactions energy: -917.837 where: short stacking energy: -378.814 Base-Backbone interact. energy: -1.297 local terms energy: -425.424076 where: bonds (distance) C4'-P energy: -85.067 bonds (distance) P-C4' energy: -81.780 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -122.489 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1502.455184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.455184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.655184 (E_RNA) where: Base-Base interactions energy: -823.581 where: short stacking energy: -322.799 Base-Backbone interact. energy: -2.213 local terms energy: -368.861267 where: bonds (distance) C4'-P energy: -72.624 bonds (distance) P-C4' energy: -78.638 flat angles C4'-P-C4' energy: -81.861 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -90.111 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: 32 Temperature: 1.200000 Total energy: -1463.339035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.339035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.139035 (E_RNA) where: Base-Base interactions energy: -821.053 where: short stacking energy: -319.982 Base-Backbone interact. energy: 1.162 local terms energy: -366.247212 where: bonds (distance) C4'-P energy: -79.552 bonds (distance) P-C4' energy: -80.306 flat angles C4'-P-C4' energy: -76.399 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -85.462 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1261.245565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.245565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.045565 (E_RNA) where: Base-Base interactions energy: -675.061 where: short stacking energy: -251.763 Base-Backbone interact. energy: -3.459 local terms energy: -341.524784 where: bonds (distance) C4'-P energy: -69.149 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -91.956 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -60.287 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -949.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.923950 (E_RNA) where: Base-Base interactions energy: -466.967 where: short stacking energy: -220.611 Base-Backbone interact. energy: 2.548 local terms energy: -333.505185 where: bonds (distance) C4'-P energy: -88.077 bonds (distance) P-C4' energy: -88.924 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -47.191 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: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -711.804571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.804571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.004571 (E_RNA) where: Base-Base interactions energy: -341.802 where: short stacking energy: -164.570 Base-Backbone interact. energy: -1.906 local terms energy: -276.296996 where: bonds (distance) C4'-P energy: -66.701 bonds (distance) P-C4' energy: -73.679 flat angles C4'-P-C4' energy: -70.273 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -17.345 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1832.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.949732 (E_RNA) where: Base-Base interactions energy: -1042.670 where: short stacking energy: -411.052 Base-Backbone interact. energy: -2.431 local terms energy: -481.848672 where: bonds (distance) C4'-P energy: -91.023 bonds (distance) P-C4' energy: -99.489 flat angles C4'-P-C4' energy: -92.625 flat angles P-C4'-P energy: -71.989 tors. eta vs tors. theta energy: -126.723 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: 33 Temperature: 0.950000 Total energy: -1707.804091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.804091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.204091 (E_RNA) where: Base-Base interactions energy: -980.292 where: short stacking energy: -381.469 Base-Backbone interact. energy: -1.290 local terms energy: -461.621925 where: bonds (distance) C4'-P energy: -89.118 bonds (distance) P-C4' energy: -93.200 flat angles C4'-P-C4' energy: -90.888 flat angles P-C4'-P energy: -63.926 tors. eta vs tors. theta energy: -124.490 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1730.802208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.802208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.402208 (E_RNA) where: Base-Base interactions energy: -981.001 where: short stacking energy: -402.419 Base-Backbone interact. energy: -3.169 local terms energy: -453.231542 where: bonds (distance) C4'-P energy: -76.310 bonds (distance) P-C4' energy: -88.027 flat angles C4'-P-C4' energy: -99.165 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -128.073 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: 33 Temperature: 1.050000 Total energy: -1589.019227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.019227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.819227 (E_RNA) where: Base-Base interactions energy: -949.788 where: short stacking energy: -383.795 Base-Backbone interact. energy: 0.255 local terms energy: -407.286433 where: bonds (distance) C4'-P energy: -84.449 bonds (distance) P-C4' energy: -90.383 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -57.768 tors. eta vs tors. theta energy: -104.820 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: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1606.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.872543 (E_RNA) where: Base-Base interactions energy: -938.045 where: short stacking energy: -365.706 Base-Backbone interact. energy: 1.952 local terms energy: -400.779226 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -72.572 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -57.419 tors. eta vs tors. theta energy: -109.303 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: 33 Temperature: 1.150000 Total energy: -1516.035099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.035099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.435099 (E_RNA) where: Base-Base interactions energy: -812.431 where: short stacking energy: -316.990 Base-Backbone interact. energy: -1.075 local terms energy: -410.929821 where: bonds (distance) C4'-P energy: -73.384 bonds (distance) P-C4' energy: -82.254 flat angles C4'-P-C4' energy: -96.082 flat angles P-C4'-P energy: -60.099 tors. eta vs tors. theta energy: -99.111 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1467.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.675686 (E_RNA) where: Base-Base interactions energy: -826.777 where: short stacking energy: -297.914 Base-Backbone interact. energy: 2.390 local terms energy: -366.289163 where: bonds (distance) C4'-P energy: -66.668 bonds (distance) P-C4' energy: -84.643 flat angles C4'-P-C4' energy: -87.963 flat angles P-C4'-P energy: -43.044 tors. eta vs tors. theta energy: -83.972 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: 33 Temperature: 1.250000 Total energy: -1233.031578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.031578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.431578 (E_RNA) where: Base-Base interactions energy: -649.013 where: short stacking energy: -259.668 Base-Backbone interact. energy: -0.239 local terms energy: -346.179445 where: bonds (distance) C4'-P energy: -88.532 bonds (distance) P-C4' energy: -87.786 flat angles C4'-P-C4' energy: -77.446 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -51.434 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: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -963.038911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.038911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.038911 (E_RNA) where: Base-Base interactions energy: -494.844 where: short stacking energy: -232.832 Base-Backbone interact. energy: -0.388 local terms energy: -314.807002 where: bonds (distance) C4'-P energy: -67.098 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -51.852 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -725.375011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.375011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.375011 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.284 local terms energy: -254.377003 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -82.740 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -22.764 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1842.821556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.821556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.221556 (E_RNA) where: Base-Base interactions energy: -1057.425 where: short stacking energy: -422.104 Base-Backbone interact. energy: -1.908 local terms energy: -482.888488 where: bonds (distance) C4'-P energy: -86.830 bonds (distance) P-C4' energy: -97.228 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -61.073 tors. eta vs tors. theta energy: -139.952 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1699.205925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.205925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.805925 (E_RNA) where: Base-Base interactions energy: -998.085 where: short stacking energy: -388.551 Base-Backbone interact. energy: -4.155 local terms energy: -439.565590 where: bonds (distance) C4'-P energy: -81.494 bonds (distance) P-C4' energy: -92.682 flat angles C4'-P-C4' energy: -95.723 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -117.676 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1783.227200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.227200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.027200 (E_RNA) where: Base-Base interactions energy: -1020.809 where: short stacking energy: -404.192 Base-Backbone interact. energy: 1.603 local terms energy: -450.821402 where: bonds (distance) C4'-P energy: -81.772 bonds (distance) P-C4' energy: -81.017 flat angles C4'-P-C4' energy: -95.336 flat angles P-C4'-P energy: -63.286 tors. eta vs tors. theta energy: -129.410 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: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1589.964761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.964761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.364761 (E_RNA) where: Base-Base interactions energy: -945.387 where: short stacking energy: -380.875 Base-Backbone interact. energy: 3.087 local terms energy: -419.064814 where: bonds (distance) C4'-P energy: -80.428 bonds (distance) P-C4' energy: -88.899 flat angles C4'-P-C4' energy: -89.897 flat angles P-C4'-P energy: -55.774 tors. eta vs tors. theta energy: -104.066 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: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1629.604189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.604189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.804189 (E_RNA) where: Base-Base interactions energy: -920.493 where: short stacking energy: -370.877 Base-Backbone interact. energy: 1.472 local terms energy: -429.783070 where: bonds (distance) C4'-P energy: -83.339 bonds (distance) P-C4' energy: -85.303 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -114.983 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: 34 Temperature: 1.150000 Total energy: -1576.330974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.330974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.930974 (E_RNA) where: Base-Base interactions energy: -871.150 where: short stacking energy: -320.484 Base-Backbone interact. energy: 0.350 local terms energy: -376.130902 where: bonds (distance) C4'-P energy: -76.597 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -99.157 Dist. restrs. and SS energy: -329.400 (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: 34 Temperature: 1.200000 Total energy: -1471.148531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.148531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.148531 (E_RNA) where: Base-Base interactions energy: -784.645 where: short stacking energy: -301.683 Base-Backbone interact. energy: -1.580 local terms energy: -396.923358 where: bonds (distance) C4'-P energy: -81.908 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -98.759 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -91.777 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1223.671210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.671210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.871210 (E_RNA) where: Base-Base interactions energy: -651.433 where: short stacking energy: -259.362 Base-Backbone interact. energy: -0.874 local terms energy: -326.564200 where: bonds (distance) C4'-P energy: -69.382 bonds (distance) P-C4' energy: -79.952 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -47.712 tors. eta vs tors. theta energy: -63.867 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -964.168366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.168366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.768366 (E_RNA) where: Base-Base interactions energy: -487.298 where: short stacking energy: -210.306 Base-Backbone interact. energy: -1.425 local terms energy: -317.045318 where: bonds (distance) C4'-P energy: -75.590 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -54.930 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: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -733.778551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.778551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.578551 (E_RNA) where: Base-Base interactions energy: -358.072 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.569 local terms energy: -259.936932 where: bonds (distance) C4'-P energy: -79.133 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: -115.200 (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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1819.604237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.604237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.404237 (E_RNA) where: Base-Base interactions energy: -1057.668 where: short stacking energy: -410.092 Base-Backbone interact. energy: 0.594 local terms energy: -449.330486 where: bonds (distance) C4'-P energy: -78.431 bonds (distance) P-C4' energy: -87.143 flat angles C4'-P-C4' energy: -95.078 flat angles P-C4'-P energy: -57.724 tors. eta vs tors. theta energy: -130.955 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1811.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.070941 (E_RNA) where: Base-Base interactions energy: -1044.462 where: short stacking energy: -412.731 Base-Backbone interact. energy: -3.537 local terms energy: -447.071805 where: bonds (distance) C4'-P energy: -91.171 bonds (distance) P-C4' energy: -79.371 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -59.278 tors. eta vs tors. theta energy: -129.959 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1655.347216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.347216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.147216 (E_RNA) where: Base-Base interactions energy: -935.182 where: short stacking energy: -373.806 Base-Backbone interact. energy: 1.998 local terms energy: -444.962901 where: bonds (distance) C4'-P energy: -79.244 bonds (distance) P-C4' energy: -96.301 flat angles C4'-P-C4' energy: -87.169 flat angles P-C4'-P energy: -64.583 tors. eta vs tors. theta energy: -117.666 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1681.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.280279 (E_RNA) where: Base-Base interactions energy: -967.910 where: short stacking energy: -394.182 Base-Backbone interact. energy: -2.925 local terms energy: -431.445312 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -84.582 flat angles C4'-P-C4' energy: -93.701 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -127.883 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1525.356334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.356334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.556334 (E_RNA) where: Base-Base interactions energy: -901.284 where: short stacking energy: -363.983 Base-Backbone interact. energy: -1.731 local terms energy: -386.541623 where: bonds (distance) C4'-P energy: -72.363 bonds (distance) P-C4' energy: -73.305 flat angles C4'-P-C4' energy: -81.583 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -110.205 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1568.502164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.502164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.102164 (E_RNA) where: Base-Base interactions energy: -873.036 where: short stacking energy: -346.453 Base-Backbone interact. energy: -1.927 local terms energy: -391.139549 where: bonds (distance) C4'-P energy: -66.795 bonds (distance) P-C4' energy: -63.475 flat angles C4'-P-C4' energy: -84.867 flat angles P-C4'-P energy: -61.448 tors. eta vs tors. theta energy: -114.554 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: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1479.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.956549 (E_RNA) where: Base-Base interactions energy: -833.045 where: short stacking energy: -316.806 Base-Backbone interact. energy: -1.457 local terms energy: -364.454223 where: bonds (distance) C4'-P energy: -74.976 bonds (distance) P-C4' energy: -78.312 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -62.268 tors. eta vs tors. theta energy: -89.494 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: 35 Temperature: 1.250000 Total energy: -1212.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.888685 (E_RNA) where: Base-Base interactions energy: -654.475 where: short stacking energy: -244.672 Base-Backbone interact. energy: 2.744 local terms energy: -325.158190 where: bonds (distance) C4'-P energy: -74.550 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -71.412 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -56.203 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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -963.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.729242 (E_RNA) where: Base-Base interactions energy: -496.067 where: short stacking energy: -225.411 Base-Backbone interact. energy: 0.151 local terms energy: -312.813750 where: bonds (distance) C4'-P energy: -69.262 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -82.296 flat angles P-C4'-P energy: -50.117 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: -154.800 (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: 35 Temperature: 1.350000 Total energy: -741.101957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.101957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.301957 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -158.912 Base-Backbone interact. energy: 1.056 local terms energy: -278.690760 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -85.371 flat angles C4'-P-C4' energy: -70.758 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -23.806 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1820.606149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.606149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.206149 (E_RNA) where: Base-Base interactions energy: -1027.560 where: short stacking energy: -404.289 Base-Backbone interact. energy: -1.060 local terms energy: -480.585699 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -82.051 flat angles C4'-P-C4' energy: -98.914 flat angles P-C4'-P energy: -79.815 tors. eta vs tors. theta energy: -132.536 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1814.587156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.587156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.387156 (E_RNA) where: Base-Base interactions energy: -1044.884 where: short stacking energy: -433.538 Base-Backbone interact. energy: -0.661 local terms energy: -455.841796 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -85.961 flat angles C4'-P-C4' energy: -99.150 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -136.842 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1755.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.960065 (E_RNA) where: Base-Base interactions energy: -1007.306 where: short stacking energy: -423.972 Base-Backbone interact. energy: -3.460 local terms energy: -462.194742 where: bonds (distance) C4'-P energy: -87.408 bonds (distance) P-C4' energy: -89.336 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -66.159 tors. eta vs tors. theta energy: -132.063 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: 36 Temperature: 1.050000 Total energy: -1631.754314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.754314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.754314 (E_RNA) where: Base-Base interactions energy: -952.422 where: short stacking energy: -363.559 Base-Backbone interact. energy: -1.624 local terms energy: -416.708494 where: bonds (distance) C4'-P energy: -87.071 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -85.352 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -111.073 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: 36 Temperature: 1.100000 Total energy: -1598.323700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.323700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.323700 (E_RNA) where: Base-Base interactions energy: -881.404 where: short stacking energy: -327.994 Base-Backbone interact. energy: 0.261 local terms energy: -411.180950 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -87.034 flat angles P-C4'-P energy: -66.147 tors. eta vs tors. theta energy: -102.930 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1483.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.249301 (E_RNA) where: Base-Base interactions energy: -851.728 where: short stacking energy: -364.543 Base-Backbone interact. energy: 2.809 local terms energy: -406.329677 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -74.181 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -111.895 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1513.640792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.640792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.240792 (E_RNA) where: Base-Base interactions energy: -854.086 where: short stacking energy: -332.715 Base-Backbone interact. energy: -3.115 local terms energy: -372.039197 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -91.506 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -100.611 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: 36 Temperature: 1.250000 Total energy: -1275.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.717431 (E_RNA) where: Base-Base interactions energy: -683.458 where: short stacking energy: -269.640 Base-Backbone interact. energy: -2.771 local terms energy: -339.487882 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -75.863 flat angles C4'-P-C4' energy: -78.225 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -70.503 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: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -954.896913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.896913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.296913 (E_RNA) where: Base-Base interactions energy: -475.682 where: short stacking energy: -208.733 Base-Backbone interact. energy: -1.622 local terms energy: -320.993524 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -83.345 flat angles C4'-P-C4' energy: -81.825 flat angles P-C4'-P energy: -49.093 tors. eta vs tors. theta energy: -37.625 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -801.835357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.835357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.635357 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -182.088 Base-Backbone interact. energy: 0.707 local terms energy: -297.536189 where: bonds (distance) C4'-P energy: -71.882 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -37.073 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1844.115095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.115095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.715095 (E_RNA) where: Base-Base interactions energy: -1072.541 where: short stacking energy: -438.162 Base-Backbone interact. energy: -2.192 local terms energy: -457.981399 where: bonds (distance) C4'-P energy: -74.801 bonds (distance) P-C4' energy: -93.104 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -131.481 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1801.412933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.412933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.612933 (E_RNA) where: Base-Base interactions energy: -1021.038 where: short stacking energy: -429.585 Base-Backbone interact. energy: -1.344 local terms energy: -480.231368 where: bonds (distance) C4'-P energy: -80.214 bonds (distance) P-C4' energy: -89.402 flat angles C4'-P-C4' energy: -105.821 flat angles P-C4'-P energy: -68.387 tors. eta vs tors. theta energy: -136.407 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: 37 Temperature: 1.000000 Total energy: -1783.846943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.846943 (E_RNA) where: Base-Base interactions energy: -1009.147 where: short stacking energy: -408.957 Base-Backbone interact. energy: -1.437 local terms energy: -458.262680 where: bonds (distance) C4'-P energy: -86.195 bonds (distance) P-C4' energy: -94.717 flat angles C4'-P-C4' energy: -92.049 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -131.797 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1617.579148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.579148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.779148 (E_RNA) where: Base-Base interactions energy: -947.555 where: short stacking energy: -358.701 Base-Backbone interact. energy: -4.587 local terms energy: -411.637525 where: bonds (distance) C4'-P energy: -84.994 bonds (distance) P-C4' energy: -83.271 flat angles C4'-P-C4' energy: -96.695 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -104.891 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: 37 Temperature: 1.100000 Total energy: -1619.005516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.005516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.405516 (E_RNA) where: Base-Base interactions energy: -910.381 where: short stacking energy: -373.251 Base-Backbone interact. energy: -2.186 local terms energy: -414.839044 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -75.575 flat angles C4'-P-C4' energy: -94.175 flat angles P-C4'-P energy: -64.919 tors. eta vs tors. theta energy: -102.843 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: 37 Temperature: 1.150000 Total energy: -1499.215539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.215539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.015539 (E_RNA) where: Base-Base interactions energy: -850.241 where: short stacking energy: -327.732 Base-Backbone interact. energy: 0.709 local terms energy: -408.483932 where: bonds (distance) C4'-P energy: -77.584 bonds (distance) P-C4' energy: -85.225 flat angles C4'-P-C4' energy: -89.562 flat angles P-C4'-P energy: -47.001 tors. eta vs tors. theta energy: -109.112 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1472.068393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.868393 (E_RNA) where: Base-Base interactions energy: -839.471 where: short stacking energy: -330.713 Base-Backbone interact. energy: -0.894 local terms energy: -372.502978 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -79.730 flat angles P-C4'-P energy: -50.656 tors. eta vs tors. theta energy: -89.428 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: 37 Temperature: 1.250000 Total energy: -1281.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.196537 (E_RNA) where: Base-Base interactions energy: -680.983 where: short stacking energy: -270.409 Base-Backbone interact. energy: -1.360 local terms energy: -336.853070 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -78.309 flat angles C4'-P-C4' energy: -83.285 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -68.522 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: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -975.653680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.653680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.453680 (E_RNA) where: Base-Base interactions energy: -489.677 where: short stacking energy: -236.298 Base-Backbone interact. energy: 3.228 local terms energy: -338.004979 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -88.237 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -56.021 tors. eta vs tors. theta energy: -51.693 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: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -782.096503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.096503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.896503 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -152.704 Base-Backbone interact. energy: 1.274 local terms energy: -292.766136 where: bonds (distance) C4'-P energy: -76.484 bonds (distance) P-C4' energy: -78.941 flat angles C4'-P-C4' energy: -73.263 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: -115.200 (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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1859.716611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.716611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.516611 (E_RNA) where: Base-Base interactions energy: -1064.724 where: short stacking energy: -440.826 Base-Backbone interact. energy: 4.993 local terms energy: -486.785978 where: bonds (distance) C4'-P energy: -90.321 bonds (distance) P-C4' energy: -93.965 flat angles C4'-P-C4' energy: -102.537 flat angles P-C4'-P energy: -68.631 tors. eta vs tors. theta energy: -131.332 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1814.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.237066 (E_RNA) where: Base-Base interactions energy: -1033.025 where: short stacking energy: -403.969 Base-Backbone interact. energy: -1.314 local terms energy: -473.898108 where: bonds (distance) C4'-P energy: -79.268 bonds (distance) P-C4' energy: -103.971 flat angles C4'-P-C4' energy: -85.729 flat angles P-C4'-P energy: -72.787 tors. eta vs tors. theta energy: -132.143 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1804.886590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.886590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.286590 (E_RNA) where: Base-Base interactions energy: -1047.605 where: short stacking energy: -427.659 Base-Backbone interact. energy: -0.430 local terms energy: -447.251383 where: bonds (distance) C4'-P energy: -79.545 bonds (distance) P-C4' energy: -87.986 flat angles C4'-P-C4' energy: -91.816 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -129.878 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: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1628.303053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.303053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.303053 (E_RNA) where: Base-Base interactions energy: -938.575 where: short stacking energy: -367.463 Base-Backbone interact. energy: -1.804 local terms energy: -444.923793 where: bonds (distance) C4'-P energy: -86.068 bonds (distance) P-C4' energy: -95.667 flat angles C4'-P-C4' energy: -92.644 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -108.517 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1614.331152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.331152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.731152 (E_RNA) where: Base-Base interactions energy: -894.399 where: short stacking energy: -352.380 Base-Backbone interact. energy: -0.677 local terms energy: -409.654825 where: bonds (distance) C4'-P energy: -83.384 bonds (distance) P-C4' energy: -79.597 flat angles C4'-P-C4' energy: -93.096 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -111.056 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1495.136412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.136412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.736412 (E_RNA) where: Base-Base interactions energy: -848.600 where: short stacking energy: -344.634 Base-Backbone interact. energy: -0.895 local terms energy: -406.241146 where: bonds (distance) C4'-P energy: -83.534 bonds (distance) P-C4' energy: -83.629 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -51.019 tors. eta vs tors. theta energy: -95.340 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: 38 Temperature: 1.200000 Total energy: -1489.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.711674 (E_RNA) where: Base-Base interactions energy: -824.973 where: short stacking energy: -305.528 Base-Backbone interact. energy: 0.917 local terms energy: -375.655898 where: bonds (distance) C4'-P energy: -78.865 bonds (distance) P-C4' energy: -73.358 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -57.359 tors. eta vs tors. theta energy: -91.458 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: 38 Temperature: 1.250000 Total energy: -1273.433167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.433167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.833167 (E_RNA) where: Base-Base interactions energy: -702.631 where: short stacking energy: -298.384 Base-Backbone interact. energy: -1.959 local terms energy: -331.243502 where: bonds (distance) C4'-P energy: -55.891 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -85.934 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -74.898 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: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1003.063462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.063462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.263462 (E_RNA) where: Base-Base interactions energy: -514.744 where: short stacking energy: -229.197 Base-Backbone interact. energy: -2.081 local terms energy: -322.438180 where: bonds (distance) C4'-P energy: -80.803 bonds (distance) P-C4' energy: -80.110 flat angles C4'-P-C4' energy: -85.363 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -36.711 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -861.019916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.219916 (E_RNA) where: Base-Base interactions energy: -440.931 where: short stacking energy: -190.685 Base-Backbone interact. energy: 0.205 local terms energy: -283.494241 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -83.355 flat angles P-C4'-P energy: -55.800 tors. eta vs tors. theta energy: -26.066 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1858.019581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.019581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.419581 (E_RNA) where: Base-Base interactions energy: -1067.786 where: short stacking energy: -436.480 Base-Backbone interact. energy: -0.714 local terms energy: -479.919604 where: bonds (distance) C4'-P energy: -82.614 bonds (distance) P-C4' energy: -94.191 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -80.386 tors. eta vs tors. theta energy: -133.123 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1819.716316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.716316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.916316 (E_RNA) where: Base-Base interactions energy: -1031.208 where: short stacking energy: -419.453 Base-Backbone interact. energy: -1.994 local terms energy: -469.714215 where: bonds (distance) C4'-P energy: -86.609 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -95.771 flat angles P-C4'-P energy: -72.742 tors. eta vs tors. theta energy: -134.751 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1771.963733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.563733 (E_RNA) where: Base-Base interactions energy: -1028.405 where: short stacking energy: -403.605 Base-Backbone interact. energy: 0.549 local terms energy: -441.707091 where: bonds (distance) C4'-P energy: -88.068 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -84.172 flat angles P-C4'-P energy: -70.468 tors. eta vs tors. theta energy: -123.049 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: 39 Temperature: 1.050000 Total energy: -1685.471244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.471244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.271244 (E_RNA) where: Base-Base interactions energy: -914.960 where: short stacking energy: -375.466 Base-Backbone interact. energy: -1.437 local terms energy: -446.874353 where: bonds (distance) C4'-P energy: -77.324 bonds (distance) P-C4' energy: -80.154 flat angles C4'-P-C4' energy: -91.580 flat angles P-C4'-P energy: -66.645 tors. eta vs tors. theta energy: -131.171 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1577.894370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.894370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.094370 (E_RNA) where: Base-Base interactions energy: -910.706 where: short stacking energy: -353.087 Base-Backbone interact. energy: -0.665 local terms energy: -412.723829 where: bonds (distance) C4'-P energy: -85.317 bonds (distance) P-C4' energy: -81.403 flat angles C4'-P-C4' energy: -81.912 flat angles P-C4'-P energy: -54.827 tors. eta vs tors. theta energy: -109.264 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1423.976039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.976039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.576039 (E_RNA) where: Base-Base interactions energy: -805.916 where: short stacking energy: -319.193 Base-Backbone interact. energy: 2.743 local terms energy: -399.403649 where: bonds (distance) C4'-P energy: -69.965 bonds (distance) P-C4' energy: -76.799 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -61.584 tors. eta vs tors. theta energy: -108.230 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1469.977308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.977308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.177308 (E_RNA) where: Base-Base interactions energy: -820.989 where: short stacking energy: -303.300 Base-Backbone interact. energy: 1.408 local terms energy: -378.596290 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -73.045 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -94.950 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: 39 Temperature: 1.250000 Total energy: -1284.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.883894 (E_RNA) where: Base-Base interactions energy: -702.788 where: short stacking energy: -273.172 Base-Backbone interact. energy: 3.134 local terms energy: -338.229660 where: bonds (distance) C4'-P energy: -67.967 bonds (distance) P-C4' energy: -79.987 flat angles C4'-P-C4' energy: -77.069 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -61.959 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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1081.385323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.385323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.785323 (E_RNA) where: Base-Base interactions energy: -598.216 where: short stacking energy: -259.976 Base-Backbone interact. energy: -0.462 local terms energy: -299.107423 where: bonds (distance) C4'-P energy: -78.133 bonds (distance) P-C4' energy: -72.512 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -43.082 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -853.899029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.899029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.299029 (E_RNA) where: Base-Base interactions energy: -413.374 where: short stacking energy: -161.624 Base-Backbone interact. energy: -3.986 local terms energy: -279.938451 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -60.345 flat angles C4'-P-C4' energy: -81.304 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -18.882 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: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1846.414650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.414650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.814650 (E_RNA) where: Base-Base interactions energy: -1059.102 where: short stacking energy: -436.164 Base-Backbone interact. energy: 0.036 local terms energy: -495.748498 where: bonds (distance) C4'-P energy: -100.332 bonds (distance) P-C4' energy: -85.332 flat angles C4'-P-C4' energy: -106.043 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -133.853 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1809.734205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.734205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.734205 (E_RNA) where: Base-Base interactions energy: -1033.418 where: short stacking energy: -420.542 Base-Backbone interact. energy: -0.720 local terms energy: -469.596194 where: bonds (distance) C4'-P energy: -90.947 bonds (distance) P-C4' energy: -84.346 flat angles C4'-P-C4' energy: -96.322 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -128.301 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: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1777.496153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.496153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.296153 (E_RNA) where: Base-Base interactions energy: -1046.711 where: short stacking energy: -425.626 Base-Backbone interact. energy: -1.999 local terms energy: -424.585860 where: bonds (distance) C4'-P energy: -65.405 bonds (distance) P-C4' energy: -83.847 flat angles C4'-P-C4' energy: -95.564 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -130.496 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: 40 Temperature: 1.050000 Total energy: -1636.018714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.018714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.218714 (E_RNA) where: Base-Base interactions energy: -903.884 where: short stacking energy: -375.794 Base-Backbone interact. energy: -1.269 local terms energy: -423.066677 where: bonds (distance) C4'-P energy: -71.496 bonds (distance) P-C4' energy: -77.899 flat angles C4'-P-C4' energy: -90.137 flat angles P-C4'-P energy: -69.013 tors. eta vs tors. theta energy: -114.522 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1599.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.260315 (E_RNA) where: Base-Base interactions energy: -919.620 where: short stacking energy: -375.327 Base-Backbone interact. energy: -1.464 local terms energy: -424.176218 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -73.923 flat angles C4'-P-C4' energy: -95.904 flat angles P-C4'-P energy: -70.259 tors. eta vs tors. theta energy: -108.829 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1476.779653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.779653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.979653 (E_RNA) where: Base-Base interactions energy: -819.754 where: short stacking energy: -341.703 Base-Backbone interact. energy: -1.326 local terms energy: -401.899508 where: bonds (distance) C4'-P energy: -70.619 bonds (distance) P-C4' energy: -85.324 flat angles C4'-P-C4' energy: -96.185 flat angles P-C4'-P energy: -52.450 tors. eta vs tors. theta energy: -97.322 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1498.856545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.856545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.256545 (E_RNA) where: Base-Base interactions energy: -837.075 where: short stacking energy: -309.309 Base-Backbone interact. energy: 5.586 local terms energy: -384.767207 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -80.641 flat angles C4'-P-C4' energy: -88.470 flat angles P-C4'-P energy: -51.132 tors. eta vs tors. theta energy: -94.327 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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1300.022339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.022339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.622339 (E_RNA) where: Base-Base interactions energy: -708.899 where: short stacking energy: -261.872 Base-Backbone interact. energy: -0.333 local terms energy: -342.390146 where: bonds (distance) C4'-P energy: -73.941 bonds (distance) P-C4' energy: -69.879 flat angles C4'-P-C4' energy: -78.421 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -61.261 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: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1110.013750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.013750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.613750 (E_RNA) where: Base-Base interactions energy: -584.665 where: short stacking energy: -246.091 Base-Backbone interact. energy: -0.971 local terms energy: -329.977375 where: bonds (distance) C4'-P energy: -81.887 bonds (distance) P-C4' energy: -83.468 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -61.579 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -894.700941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.700941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.900941 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -191.329 Base-Backbone interact. energy: -1.284 local terms energy: -279.762872 where: bonds (distance) C4'-P energy: -80.086 bonds (distance) P-C4' energy: -69.854 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -21.192 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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1862.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.578422 (E_RNA) where: Base-Base interactions energy: -1064.016 where: short stacking energy: -437.606 Base-Backbone interact. energy: -1.784 local terms energy: -497.777787 where: bonds (distance) C4'-P energy: -92.458 bonds (distance) P-C4' energy: -89.957 flat angles C4'-P-C4' energy: -107.473 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -138.477 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1793.002396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.002396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.202396 (E_RNA) where: Base-Base interactions energy: -1048.979 where: short stacking energy: -417.246 Base-Backbone interact. energy: -1.666 local terms energy: -434.557016 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -90.127 flat angles C4'-P-C4' energy: -81.885 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -124.376 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1795.969745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.969745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.969745 (E_RNA) where: Base-Base interactions energy: -1020.955 where: short stacking energy: -410.916 Base-Backbone interact. energy: -1.214 local terms energy: -458.801259 where: bonds (distance) C4'-P energy: -86.230 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -94.279 flat angles P-C4'-P energy: -74.224 tors. eta vs tors. theta energy: -121.379 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1643.570297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.570297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.970297 (E_RNA) where: Base-Base interactions energy: -908.663 where: short stacking energy: -362.350 Base-Backbone interact. energy: 0.300 local terms energy: -425.607404 where: bonds (distance) C4'-P energy: -82.535 bonds (distance) P-C4' energy: -87.535 flat angles C4'-P-C4' energy: -85.695 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -114.342 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: 41 Temperature: 1.100000 Total energy: -1599.226564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.226564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.226564 (E_RNA) where: Base-Base interactions energy: -920.628 where: short stacking energy: -358.549 Base-Backbone interact. energy: -2.020 local terms energy: -406.578553 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -83.381 flat angles C4'-P-C4' energy: -85.377 flat angles P-C4'-P energy: -55.599 tors. eta vs tors. theta energy: -104.697 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: 41 Temperature: 1.150000 Total energy: -1505.788821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.788821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.188821 (E_RNA) where: Base-Base interactions energy: -866.221 where: short stacking energy: -328.157 Base-Backbone interact. energy: -0.109 local terms energy: -356.859219 where: bonds (distance) C4'-P energy: -67.757 bonds (distance) P-C4' energy: -70.610 flat angles C4'-P-C4' energy: -79.012 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -93.751 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: 41 Temperature: 1.200000 Total energy: -1424.720708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.720708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.720708 (E_RNA) where: Base-Base interactions energy: -792.508 where: short stacking energy: -327.440 Base-Backbone interact. energy: -1.460 local terms energy: -387.752843 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -55.855 tors. eta vs tors. theta energy: -94.517 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: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1288.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.626595 (E_RNA) where: Base-Base interactions energy: -688.000 where: short stacking energy: -279.124 Base-Backbone interact. energy: -2.606 local terms energy: -335.021120 where: bonds (distance) C4'-P energy: -73.165 bonds (distance) P-C4' energy: -67.059 flat angles C4'-P-C4' energy: -78.684 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -77.130 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1146.220418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.220418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.820418 (E_RNA) where: Base-Base interactions energy: -610.890 where: short stacking energy: -252.143 Base-Backbone interact. energy: -0.894 local terms energy: -322.036049 where: bonds (distance) C4'-P energy: -71.143 bonds (distance) P-C4' energy: -64.073 flat angles C4'-P-C4' energy: -69.350 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -67.713 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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -820.327056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.527056 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -182.242 Base-Backbone interact. energy: -0.421 local terms energy: -288.415249 where: bonds (distance) C4'-P energy: -67.911 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -41.752 tors. eta vs tors. theta energy: -27.176 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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1869.810369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.810369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.410369 (E_RNA) where: Base-Base interactions energy: -1091.304 where: short stacking energy: -448.005 Base-Backbone interact. energy: 5.669 local terms energy: -490.776007 where: bonds (distance) C4'-P energy: -92.550 bonds (distance) P-C4' energy: -90.853 flat angles C4'-P-C4' energy: -95.775 flat angles P-C4'-P energy: -68.271 tors. eta vs tors. theta energy: -143.327 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1801.140809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.140809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.940809 (E_RNA) where: Base-Base interactions energy: -1049.311 where: short stacking energy: -435.506 Base-Backbone interact. energy: 0.937 local terms energy: -457.566685 where: bonds (distance) C4'-P energy: -85.339 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -85.247 flat angles P-C4'-P energy: -65.260 tors. eta vs tors. theta energy: -135.435 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: 42 Temperature: 1.000000 Total energy: -1796.623084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.623084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.423084 (E_RNA) where: Base-Base interactions energy: -1025.083 where: short stacking energy: -414.210 Base-Backbone interact. energy: -1.346 local terms energy: -456.994038 where: bonds (distance) C4'-P energy: -86.835 bonds (distance) P-C4' energy: -85.326 flat angles C4'-P-C4' energy: -93.075 flat angles P-C4'-P energy: -71.533 tors. eta vs tors. theta energy: -120.224 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1684.823681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.823681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.423681 (E_RNA) where: Base-Base interactions energy: -955.419 where: short stacking energy: -383.799 Base-Backbone interact. energy: -0.139 local terms energy: -426.865721 where: bonds (distance) C4'-P energy: -75.020 bonds (distance) P-C4' energy: -80.378 flat angles C4'-P-C4' energy: -88.099 flat angles P-C4'-P energy: -59.127 tors. eta vs tors. theta energy: -124.242 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1562.087182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.087182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.887182 (E_RNA) where: Base-Base interactions energy: -883.994 where: short stacking energy: -342.922 Base-Backbone interact. energy: -2.985 local terms energy: -397.907757 where: bonds (distance) C4'-P energy: -82.581 bonds (distance) P-C4' energy: -78.670 flat angles C4'-P-C4' energy: -84.863 flat angles P-C4'-P energy: -53.089 tors. eta vs tors. theta energy: -98.705 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1516.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.530142 (E_RNA) where: Base-Base interactions energy: -886.740 where: short stacking energy: -334.944 Base-Backbone interact. energy: 0.489 local terms energy: -358.279486 where: bonds (distance) C4'-P energy: -77.365 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -86.492 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -90.088 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: 42 Temperature: 1.200000 Total energy: -1420.338523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.938523 (E_RNA) where: Base-Base interactions energy: -786.819 where: short stacking energy: -308.801 Base-Backbone interact. energy: -1.416 local terms energy: -383.703734 where: bonds (distance) C4'-P energy: -71.252 bonds (distance) P-C4' energy: -79.018 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -48.125 tors. eta vs tors. theta energy: -102.620 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1267.745589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.745589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.745589 (E_RNA) where: Base-Base interactions energy: -701.303 where: short stacking energy: -289.942 Base-Backbone interact. energy: -1.928 local terms energy: -321.514592 where: bonds (distance) C4'-P energy: -70.129 bonds (distance) P-C4' energy: -63.950 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -65.944 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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1176.044708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.044708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.244708 (E_RNA) where: Base-Base interactions energy: -645.300 where: short stacking energy: -262.619 Base-Backbone interact. energy: -0.487 local terms energy: -321.457681 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -61.408 flat angles C4'-P-C4' energy: -80.834 flat angles P-C4'-P energy: -36.045 tors. eta vs tors. theta energy: -71.106 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: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -834.975108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.975108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.375108 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.721 local terms energy: -266.333279 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -62.932 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -20.424 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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1888.696994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.696994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.496994 (E_RNA) where: Base-Base interactions energy: -1097.858 where: short stacking energy: -451.469 Base-Backbone interact. energy: -1.865 local terms energy: -475.773300 where: bonds (distance) C4'-P energy: -77.522 bonds (distance) P-C4' energy: -84.197 flat angles C4'-P-C4' energy: -105.935 flat angles P-C4'-P energy: -62.078 tors. eta vs tors. theta energy: -146.042 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1809.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.129505 (E_RNA) where: Base-Base interactions energy: -1024.504 where: short stacking energy: -399.219 Base-Backbone interact. energy: 1.882 local terms energy: -477.507182 where: bonds (distance) C4'-P energy: -88.970 bonds (distance) P-C4' energy: -90.060 flat angles C4'-P-C4' energy: -99.433 flat angles P-C4'-P energy: -70.576 tors. eta vs tors. theta energy: -128.467 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1830.283710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.283710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.883710 (E_RNA) where: Base-Base interactions energy: -1051.523 where: short stacking energy: -415.880 Base-Backbone interact. energy: -1.422 local terms energy: -465.938935 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -80.298 flat angles C4'-P-C4' energy: -98.326 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -139.395 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1670.225590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.225590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.825590 (E_RNA) where: Base-Base interactions energy: -917.264 where: short stacking energy: -380.562 Base-Backbone interact. energy: 1.432 local terms energy: -433.993092 where: bonds (distance) C4'-P energy: -91.153 bonds (distance) P-C4' energy: -86.046 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -62.428 tors. eta vs tors. theta energy: -115.938 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: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1579.052698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.052698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.252698 (E_RNA) where: Base-Base interactions energy: -905.968 where: short stacking energy: -349.849 Base-Backbone interact. energy: -1.860 local terms energy: -390.424322 where: bonds (distance) C4'-P energy: -73.853 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -110.055 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1554.206612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.206612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.006612 (E_RNA) where: Base-Base interactions energy: -879.497 where: short stacking energy: -333.748 Base-Backbone interact. energy: 3.951 local terms energy: -392.460326 where: bonds (distance) C4'-P energy: -81.732 bonds (distance) P-C4' energy: -77.271 flat angles C4'-P-C4' energy: -80.135 flat angles P-C4'-P energy: -58.242 tors. eta vs tors. theta energy: -95.080 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1368.709601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.709601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.509601 (E_RNA) where: Base-Base interactions energy: -746.286 where: short stacking energy: -308.891 Base-Backbone interact. energy: -0.516 local terms energy: -371.708105 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -68.478 flat angles C4'-P-C4' energy: -82.463 flat angles P-C4'-P energy: -56.796 tors. eta vs tors. theta energy: -87.237 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1350.655583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.655583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.855583 (E_RNA) where: Base-Base interactions energy: -735.296 where: short stacking energy: -291.986 Base-Backbone interact. energy: 1.352 local terms energy: -362.911899 where: bonds (distance) C4'-P energy: -74.610 bonds (distance) P-C4' energy: -80.387 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -67.263 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: 43 Temperature: 1.300000 Total energy: -1164.027917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.027917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.827917 (E_RNA) where: Base-Base interactions energy: -640.065 where: short stacking energy: -279.517 Base-Backbone interact. energy: -1.912 local terms energy: -325.850339 where: bonds (distance) C4'-P energy: -80.989 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -72.881 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -59.236 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: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -855.371363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.371363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.371363 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -190.878 Base-Backbone interact. energy: 0.822 local terms energy: -300.755576 where: bonds (distance) C4'-P energy: -62.145 bonds (distance) P-C4' energy: -84.831 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -31.786 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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1904.435562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.435562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.635562 (E_RNA) where: Base-Base interactions energy: -1115.895 where: short stacking energy: -437.249 Base-Backbone interact. energy: -1.782 local terms energy: -478.958911 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -100.568 flat angles C4'-P-C4' energy: -100.146 flat angles P-C4'-P energy: -63.046 tors. eta vs tors. theta energy: -142.619 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1817.447502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.447502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.047502 (E_RNA) where: Base-Base interactions energy: -1026.466 where: short stacking energy: -423.535 Base-Backbone interact. energy: -0.110 local terms energy: -479.471657 where: bonds (distance) C4'-P energy: -84.588 bonds (distance) P-C4' energy: -92.257 flat angles C4'-P-C4' energy: -99.538 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -136.563 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1809.968360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.968360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.768360 (E_RNA) where: Base-Base interactions energy: -1035.830 where: short stacking energy: -411.362 Base-Backbone interact. energy: -1.360 local terms energy: -468.577792 where: bonds (distance) C4'-P energy: -72.537 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -108.296 flat angles P-C4'-P energy: -65.477 tors. eta vs tors. theta energy: -138.744 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: 44 Temperature: 1.050000 Total energy: -1672.852233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.852233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.652233 (E_RNA) where: Base-Base interactions energy: -949.363 where: short stacking energy: -369.598 Base-Backbone interact. energy: 1.942 local terms energy: -421.231816 where: bonds (distance) C4'-P energy: -77.043 bonds (distance) P-C4' energy: -85.885 flat angles C4'-P-C4' energy: -85.097 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -123.319 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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1573.467004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.467004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.067004 (E_RNA) where: Base-Base interactions energy: -876.563 where: short stacking energy: -339.560 Base-Backbone interact. energy: -4.186 local terms energy: -417.318407 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -84.987 flat angles C4'-P-C4' energy: -93.594 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -96.385 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: 44 Temperature: 1.150000 Total energy: -1586.531488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.531488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.731488 (E_RNA) where: Base-Base interactions energy: -897.576 where: short stacking energy: -343.255 Base-Backbone interact. energy: -3.854 local terms energy: -386.301331 where: bonds (distance) C4'-P energy: -84.219 bonds (distance) P-C4' energy: -67.172 flat angles C4'-P-C4' energy: -78.285 flat angles P-C4'-P energy: -53.458 tors. eta vs tors. theta energy: -103.168 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1407.751876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.751876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.751876 (E_RNA) where: Base-Base interactions energy: -746.009 where: short stacking energy: -325.879 Base-Backbone interact. energy: -1.617 local terms energy: -390.126210 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -76.218 flat angles C4'-P-C4' energy: -90.517 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -94.730 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: 44 Temperature: 1.250000 Total energy: -1323.286495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.286495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.286495 (E_RNA) where: Base-Base interactions energy: -708.637 where: short stacking energy: -266.471 Base-Backbone interact. energy: 2.869 local terms energy: -365.518911 where: bonds (distance) C4'-P energy: -82.776 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -88.443 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -69.969 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: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1165.632157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.632157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.232157 (E_RNA) where: Base-Base interactions energy: -634.604 where: short stacking energy: -270.475 Base-Backbone interact. energy: -0.750 local terms energy: -335.878496 where: bonds (distance) C4'-P energy: -69.095 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -80.298 flat angles P-C4'-P energy: -50.545 tors. eta vs tors. theta energy: -60.462 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: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -838.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.220209 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -185.973 Base-Backbone interact. energy: -2.491 local terms energy: -278.851588 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -69.421 flat angles C4'-P-C4' energy: -81.114 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -29.024 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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1873.401033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.401033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.401033 (E_RNA) where: Base-Base interactions energy: -1074.883 where: short stacking energy: -428.386 Base-Backbone interact. energy: -1.698 local terms energy: -472.819709 where: bonds (distance) C4'-P energy: -88.437 bonds (distance) P-C4' energy: -81.768 flat angles C4'-P-C4' energy: -95.712 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -142.231 Dist. restrs. and SS energy: -324.000 (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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1801.220249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.220249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.420249 (E_RNA) where: Base-Base interactions energy: -1027.625 where: short stacking energy: -404.889 Base-Backbone interact. energy: -2.798 local terms energy: -462.996667 where: bonds (distance) C4'-P energy: -92.591 bonds (distance) P-C4' energy: -85.843 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -134.092 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1758.922981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.922981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.722981 (E_RNA) where: Base-Base interactions energy: -1012.868 where: short stacking energy: -398.830 Base-Backbone interact. energy: -2.467 local terms energy: -439.387950 where: bonds (distance) C4'-P energy: -81.087 bonds (distance) P-C4' energy: -74.463 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -69.159 tors. eta vs tors. theta energy: -119.970 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: 45 Temperature: 1.050000 Total energy: -1672.716794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.716794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.116794 (E_RNA) where: Base-Base interactions energy: -952.200 where: short stacking energy: -369.639 Base-Backbone interact. energy: -2.500 local terms energy: -426.417239 where: bonds (distance) C4'-P energy: -77.362 bonds (distance) P-C4' energy: -78.391 flat angles C4'-P-C4' energy: -97.665 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -115.702 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: 45 Temperature: 1.100000 Total energy: -1558.725604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.725604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.325604 (E_RNA) where: Base-Base interactions energy: -867.689 where: short stacking energy: -338.355 Base-Backbone interact. energy: -1.325 local terms energy: -414.312023 where: bonds (distance) C4'-P energy: -87.471 bonds (distance) P-C4' energy: -82.370 flat angles C4'-P-C4' energy: -82.177 flat angles P-C4'-P energy: -54.477 tors. eta vs tors. theta energy: -107.817 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: 45 Temperature: 1.150000 Total energy: -1567.311454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.311454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.311454 (E_RNA) where: Base-Base interactions energy: -879.239 where: short stacking energy: -330.278 Base-Backbone interact. energy: -2.429 local terms energy: -370.642922 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -83.804 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -95.898 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1400.374837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.374837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.974837 (E_RNA) where: Base-Base interactions energy: -780.711 where: short stacking energy: -314.090 Base-Backbone interact. energy: 1.679 local terms energy: -363.943170 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -90.692 flat angles C4'-P-C4' energy: -88.238 flat angles P-C4'-P energy: -47.161 tors. eta vs tors. theta energy: -72.321 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: 45 Temperature: 1.250000 Total energy: -1322.805532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.805532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.805532 (E_RNA) where: Base-Base interactions energy: -734.426 where: short stacking energy: -287.490 Base-Backbone interact. energy: -1.390 local terms energy: -343.989582 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -80.009 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -65.547 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: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1146.853672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.853672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.253672 (E_RNA) where: Base-Base interactions energy: -610.293 where: short stacking energy: -241.365 Base-Backbone interact. energy: -2.865 local terms energy: -341.095407 where: bonds (distance) C4'-P energy: -65.400 bonds (distance) P-C4' energy: -83.637 flat angles C4'-P-C4' energy: -82.474 flat angles P-C4'-P energy: -52.601 tors. eta vs tors. theta energy: -56.984 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -859.730846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.730846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.130846 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -199.791 Base-Backbone interact. energy: -1.926 local terms energy: -282.474173 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -62.613 flat angles C4'-P-C4' energy: -74.019 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -31.040 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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1885.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.654374 (E_RNA) where: Base-Base interactions energy: -1078.482 where: short stacking energy: -430.532 Base-Backbone interact. energy: 0.010 local terms energy: -497.182424 where: bonds (distance) C4'-P energy: -94.488 bonds (distance) P-C4' energy: -91.175 flat angles C4'-P-C4' energy: -104.692 flat angles P-C4'-P energy: -63.881 tors. eta vs tors. theta energy: -142.946 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1819.885156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.885156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.285156 (E_RNA) where: Base-Base interactions energy: -1057.335 where: short stacking energy: -427.596 Base-Backbone interact. energy: 0.308 local terms energy: -471.258525 where: bonds (distance) C4'-P energy: -87.229 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -109.304 flat angles P-C4'-P energy: -62.744 tors. eta vs tors. theta energy: -139.776 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: 46 Temperature: 1.000000 Total energy: -1791.202637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.202637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.202637 (E_RNA) where: Base-Base interactions energy: -1027.970 where: short stacking energy: -417.519 Base-Backbone interact. energy: -2.940 local terms energy: -463.291786 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -93.437 flat angles C4'-P-C4' energy: -90.060 flat angles P-C4'-P energy: -60.483 tors. eta vs tors. theta energy: -133.922 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: 46 Temperature: 1.050000 Total energy: -1683.311493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.311493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.111493 (E_RNA) where: Base-Base interactions energy: -920.103 where: short stacking energy: -390.458 Base-Backbone interact. energy: 1.578 local terms energy: -442.586574 where: bonds (distance) C4'-P energy: -78.210 bonds (distance) P-C4' energy: -80.443 flat angles C4'-P-C4' energy: -91.682 flat angles P-C4'-P energy: -65.026 tors. eta vs tors. theta energy: -127.226 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1558.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.608577 (E_RNA) where: Base-Base interactions energy: -881.802 where: short stacking energy: -362.858 Base-Backbone interact. energy: -1.790 local terms energy: -410.016626 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -79.825 flat angles C4'-P-C4' energy: -89.870 flat angles P-C4'-P energy: -51.565 tors. eta vs tors. theta energy: -111.001 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: 46 Temperature: 1.150000 Total energy: -1578.128013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.128013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.928013 (E_RNA) where: Base-Base interactions energy: -907.626 where: short stacking energy: -337.657 Base-Backbone interact. energy: 1.772 local terms energy: -368.073967 where: bonds (distance) C4'-P energy: -77.565 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -88.226 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -99.474 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1362.368511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.368511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.768511 (E_RNA) where: Base-Base interactions energy: -728.965 where: short stacking energy: -299.827 Base-Backbone interact. energy: 0.715 local terms energy: -387.518723 where: bonds (distance) C4'-P energy: -76.788 bonds (distance) P-C4' energy: -73.998 flat angles C4'-P-C4' energy: -98.617 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -89.500 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1345.775090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.775090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.375090 (E_RNA) where: Base-Base interactions energy: -751.489 where: short stacking energy: -315.491 Base-Backbone interact. energy: 2.330 local terms energy: -348.215919 where: bonds (distance) C4'-P energy: -78.101 bonds (distance) P-C4' energy: -73.938 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -86.064 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: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1136.617931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.617931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.217931 (E_RNA) where: Base-Base interactions energy: -616.012 where: short stacking energy: -247.525 Base-Backbone interact. energy: 4.399 local terms energy: -330.605030 where: bonds (distance) C4'-P energy: -65.693 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -75.395 flat angles P-C4'-P energy: -51.306 tors. eta vs tors. theta energy: -59.516 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -880.779021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.779021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.979021 (E_RNA) where: Base-Base interactions energy: -457.644 where: short stacking energy: -200.188 Base-Backbone interact. energy: -0.126 local terms energy: -277.208819 where: bonds (distance) C4'-P energy: -64.467 bonds (distance) P-C4' energy: -64.900 flat angles C4'-P-C4' energy: -86.477 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -32.524 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1882.761129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.761129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.161129 (E_RNA) where: Base-Base interactions energy: -1086.886 where: short stacking energy: -435.828 Base-Backbone interact. energy: -2.163 local terms energy: -484.111285 where: bonds (distance) C4'-P energy: -85.491 bonds (distance) P-C4' energy: -84.049 flat angles C4'-P-C4' energy: -97.878 flat angles P-C4'-P energy: -74.419 tors. eta vs tors. theta energy: -142.275 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1826.988889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.988889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.388889 (E_RNA) where: Base-Base interactions energy: -1035.730 where: short stacking energy: -427.707 Base-Backbone interact. energy: -2.680 local terms energy: -460.978770 where: bonds (distance) C4'-P energy: -81.918 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -90.058 flat angles P-C4'-P energy: -66.868 tors. eta vs tors. theta energy: -136.730 Dist. restrs. and SS energy: -327.600 (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: 47 Temperature: 1.000000 Total energy: -1769.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.834782 (E_RNA) where: Base-Base interactions energy: -1019.593 where: short stacking energy: -396.654 Base-Backbone interact. energy: 1.570 local terms energy: -452.811674 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -95.003 flat angles P-C4'-P energy: -70.839 tors. eta vs tors. theta energy: -124.863 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: 47 Temperature: 1.050000 Total energy: -1702.668532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.668532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.068532 (E_RNA) where: Base-Base interactions energy: -969.998 where: short stacking energy: -398.197 Base-Backbone interact. energy: -2.151 local terms energy: -420.920391 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -85.599 flat angles P-C4'-P energy: -62.830 tors. eta vs tors. theta energy: -126.949 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: 47 Temperature: 1.100000 Total energy: -1578.427671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.427671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.427671 (E_RNA) where: Base-Base interactions energy: -873.765 where: short stacking energy: -338.427 Base-Backbone interact. energy: -0.904 local terms energy: -424.759147 where: bonds (distance) C4'-P energy: -76.138 bonds (distance) P-C4' energy: -88.289 flat angles C4'-P-C4' energy: -89.207 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -115.288 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: 47 Temperature: 1.150000 Total energy: -1560.722916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.722916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.322916 (E_RNA) where: Base-Base interactions energy: -919.132 where: short stacking energy: -332.990 Base-Backbone interact. energy: -4.413 local terms energy: -352.778631 where: bonds (distance) C4'-P energy: -79.988 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -75.863 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -97.320 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1399.773329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.773329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.973329 (E_RNA) where: Base-Base interactions energy: -773.362 where: short stacking energy: -286.380 Base-Backbone interact. energy: -1.409 local terms energy: -380.202920 where: bonds (distance) C4'-P energy: -75.791 bonds (distance) P-C4' energy: -87.990 flat angles C4'-P-C4' energy: -79.702 flat angles P-C4'-P energy: -52.681 tors. eta vs tors. theta energy: -84.040 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1404.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.180936 (E_RNA) where: Base-Base interactions energy: -746.856 where: short stacking energy: -299.275 Base-Backbone interact. energy: -1.317 local terms energy: -374.008105 where: bonds (distance) C4'-P energy: -65.646 bonds (distance) P-C4' energy: -77.530 flat angles C4'-P-C4' energy: -83.839 flat angles P-C4'-P energy: -50.069 tors. eta vs tors. theta energy: -96.924 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1072.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.629070 (E_RNA) where: Base-Base interactions energy: -583.731 where: short stacking energy: -251.293 Base-Backbone interact. energy: -3.285 local terms energy: -299.613223 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -62.962 flat angles C4'-P-C4' energy: -67.707 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -60.889 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -926.440208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.440208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.240208 (E_RNA) where: Base-Base interactions energy: -500.516 where: short stacking energy: -224.604 Base-Backbone interact. energy: 0.137 local terms energy: -265.861066 where: bonds (distance) C4'-P energy: -70.554 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -42.582 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1863.091912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.091912 (E_RNA) where: Base-Base interactions energy: -1083.295 where: short stacking energy: -436.346 Base-Backbone interact. energy: -0.097 local terms energy: -473.700164 where: bonds (distance) C4'-P energy: -94.807 bonds (distance) P-C4' energy: -76.918 flat angles C4'-P-C4' energy: -111.966 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -130.834 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1853.825283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.825283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.625283 (E_RNA) where: Base-Base interactions energy: -1067.827 where: short stacking energy: -432.403 Base-Backbone interact. energy: -1.060 local terms energy: -489.738012 where: bonds (distance) C4'-P energy: -89.318 bonds (distance) P-C4' energy: -86.150 flat angles C4'-P-C4' energy: -102.882 flat angles P-C4'-P energy: -69.985 tors. eta vs tors. theta energy: -141.403 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: 48 Temperature: 1.000000 Total energy: -1785.432926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.432926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.032926 (E_RNA) where: Base-Base interactions energy: -1034.516 where: short stacking energy: -416.608 Base-Backbone interact. energy: 4.657 local terms energy: -462.174001 where: bonds (distance) C4'-P energy: -80.332 bonds (distance) P-C4' energy: -91.726 flat angles C4'-P-C4' energy: -93.298 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -128.201 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: 48 Temperature: 1.050000 Total energy: -1669.392331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.392331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.192331 (E_RNA) where: Base-Base interactions energy: -917.010 where: short stacking energy: -350.986 Base-Backbone interact. energy: -1.720 local terms energy: -419.462846 where: bonds (distance) C4'-P energy: -76.052 bonds (distance) P-C4' energy: -82.365 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -107.891 Dist. restrs. and SS energy: -331.200 (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: 48 Temperature: 1.100000 Total energy: -1610.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.788789 (E_RNA) where: Base-Base interactions energy: -930.610 where: short stacking energy: -348.396 Base-Backbone interact. energy: -0.861 local terms energy: -398.318216 where: bonds (distance) C4'-P energy: -78.953 bonds (distance) P-C4' energy: -68.351 flat angles C4'-P-C4' energy: -92.016 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -105.433 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1533.596733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.596733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.196733 (E_RNA) where: Base-Base interactions energy: -850.581 where: short stacking energy: -336.151 Base-Backbone interact. energy: -0.747 local terms energy: -397.869211 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -95.495 flat angles C4'-P-C4' energy: -80.348 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -101.969 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: 48 Temperature: 1.200000 Total energy: -1433.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.146476 (E_RNA) where: Base-Base interactions energy: -773.547 where: short stacking energy: -318.250 Base-Backbone interact. energy: -1.277 local terms energy: -397.322839 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -87.286 flat angles C4'-P-C4' energy: -86.871 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -105.562 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: 48 Temperature: 1.250000 Total energy: -1337.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.980473 (E_RNA) where: Base-Base interactions energy: -730.121 where: short stacking energy: -283.239 Base-Backbone interact. energy: -3.632 local terms energy: -357.227337 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -81.791 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -72.939 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1095.677805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.677805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.877805 (E_RNA) where: Base-Base interactions energy: -574.962 where: short stacking energy: -236.102 Base-Backbone interact. energy: -2.024 local terms energy: -336.891843 where: bonds (distance) C4'-P energy: -80.059 bonds (distance) P-C4' energy: -74.087 flat angles C4'-P-C4' energy: -73.144 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -61.062 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -931.640078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.640078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.040078 (E_RNA) where: Base-Base interactions energy: -500.792 where: short stacking energy: -192.840 Base-Backbone interact. energy: 1.688 local terms energy: -275.935159 where: bonds (distance) C4'-P energy: -75.640 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -26.185 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1868.040202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.040202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.640202 (E_RNA) where: Base-Base interactions energy: -1073.429 where: short stacking energy: -435.383 Base-Backbone interact. energy: -4.090 local terms energy: -479.120996 where: bonds (distance) C4'-P energy: -96.030 bonds (distance) P-C4' energy: -87.590 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -129.196 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1816.561753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.561753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.761753 (E_RNA) where: Base-Base interactions energy: -1061.776 where: short stacking energy: -429.430 Base-Backbone interact. energy: -0.876 local terms energy: -473.110278 where: bonds (distance) C4'-P energy: -78.317 bonds (distance) P-C4' energy: -90.547 flat angles C4'-P-C4' energy: -100.599 flat angles P-C4'-P energy: -69.393 tors. eta vs tors. theta energy: -134.254 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1813.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.825349 (E_RNA) where: Base-Base interactions energy: -1038.017 where: short stacking energy: -407.212 Base-Backbone interact. energy: 0.672 local terms energy: -468.480862 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -76.830 flat angles C4'-P-C4' energy: -99.542 flat angles P-C4'-P energy: -73.180 tors. eta vs tors. theta energy: -135.448 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: 49 Temperature: 1.050000 Total energy: -1636.052168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.052168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.252168 (E_RNA) where: Base-Base interactions energy: -915.922 where: short stacking energy: -353.740 Base-Backbone interact. energy: -2.387 local terms energy: -418.943146 where: bonds (distance) C4'-P energy: -85.611 bonds (distance) P-C4' energy: -75.972 flat angles C4'-P-C4' energy: -86.260 flat angles P-C4'-P energy: -68.929 tors. eta vs tors. theta energy: -102.172 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1611.796069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.796069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.396069 (E_RNA) where: Base-Base interactions energy: -899.159 where: short stacking energy: -359.673 Base-Backbone interact. energy: -1.198 local terms energy: -409.039526 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -80.909 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -113.619 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: 49 Temperature: 1.150000 Total energy: -1524.314764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.314764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.714764 (E_RNA) where: Base-Base interactions energy: -832.321 where: short stacking energy: -326.384 Base-Backbone interact. energy: -0.440 local terms energy: -408.953620 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -92.821 flat angles P-C4'-P energy: -62.692 tors. eta vs tors. theta energy: -100.442 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: 49 Temperature: 1.200000 Total energy: -1451.134063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.134063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.934063 (E_RNA) where: Base-Base interactions energy: -801.780 where: short stacking energy: -304.536 Base-Backbone interact. energy: -0.431 local terms energy: -398.723107 where: bonds (distance) C4'-P energy: -90.436 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -84.714 flat angles P-C4'-P energy: -61.127 tors. eta vs tors. theta energy: -89.798 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: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1325.862291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.862291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.662291 (E_RNA) where: Base-Base interactions energy: -741.258 where: short stacking energy: -270.925 Base-Backbone interact. energy: -2.501 local terms energy: -331.903769 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -69.131 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -83.785 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1092.235538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.235538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.435538 (E_RNA) where: Base-Base interactions energy: -570.847 where: short stacking energy: -237.878 Base-Backbone interact. energy: 0.082 local terms energy: -321.670823 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -79.413 flat angles C4'-P-C4' energy: -89.670 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -48.292 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1003.609029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.609029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.409029 (E_RNA) where: Base-Base interactions energy: -516.897 where: short stacking energy: -221.672 Base-Backbone interact. energy: -1.605 local terms energy: -297.907558 where: bonds (distance) C4'-P energy: -65.152 bonds (distance) P-C4' energy: -75.613 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -34.085 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1872.820182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.820182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.420182 (E_RNA) where: Base-Base interactions energy: -1097.405 where: short stacking energy: -446.914 Base-Backbone interact. energy: 0.590 local terms energy: -482.605792 where: bonds (distance) C4'-P energy: -85.565 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -114.248 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -135.296 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1848.535695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.535695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.335695 (E_RNA) where: Base-Base interactions energy: -1066.049 where: short stacking energy: -408.330 Base-Backbone interact. energy: -2.014 local terms energy: -476.273536 where: bonds (distance) C4'-P energy: -95.435 bonds (distance) P-C4' energy: -89.165 flat angles C4'-P-C4' energy: -96.731 flat angles P-C4'-P energy: -64.485 tors. eta vs tors. theta energy: -130.457 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1816.075774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.875774 (E_RNA) where: Base-Base interactions energy: -1041.813 where: short stacking energy: -417.292 Base-Backbone interact. energy: -0.569 local terms energy: -460.494352 where: bonds (distance) C4'-P energy: -78.396 bonds (distance) P-C4' energy: -77.785 flat angles C4'-P-C4' energy: -97.492 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -137.211 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: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1653.443865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.443865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.843865 (E_RNA) where: Base-Base interactions energy: -915.446 where: short stacking energy: -377.259 Base-Backbone interact. energy: -0.900 local terms energy: -436.497841 where: bonds (distance) C4'-P energy: -75.682 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -101.712 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -113.352 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: 50 Temperature: 1.100000 Total energy: -1607.478898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.478898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.078898 (E_RNA) where: Base-Base interactions energy: -914.251 where: short stacking energy: -360.422 Base-Backbone interact. energy: -0.594 local terms energy: -399.233384 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -69.257 flat angles C4'-P-C4' energy: -98.083 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -98.235 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1504.286959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.286959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.686959 (E_RNA) where: Base-Base interactions energy: -859.639 where: short stacking energy: -323.808 Base-Backbone interact. energy: 1.802 local terms energy: -363.850211 where: bonds (distance) C4'-P energy: -64.920 bonds (distance) P-C4' energy: -73.439 flat angles C4'-P-C4' energy: -72.956 flat angles P-C4'-P energy: -58.139 tors. eta vs tors. theta energy: -94.396 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1373.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.851341 (E_RNA) where: Base-Base interactions energy: -764.741 where: short stacking energy: -314.133 Base-Backbone interact. energy: -0.426 local terms energy: -350.684177 where: bonds (distance) C4'-P energy: -63.894 bonds (distance) P-C4' energy: -77.612 flat angles C4'-P-C4' energy: -75.139 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -82.980 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1438.662765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.662765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.062765 (E_RNA) where: Base-Base interactions energy: -791.265 where: short stacking energy: -317.553 Base-Backbone interact. energy: -1.034 local terms energy: -381.764016 where: bonds (distance) C4'-P energy: -75.855 bonds (distance) P-C4' energy: -73.000 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -102.643 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1136.022358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.022358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.622358 (E_RNA) where: Base-Base interactions energy: -596.180 where: short stacking energy: -250.025 Base-Backbone interact. energy: 2.095 local terms energy: -329.537627 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -74.118 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -70.380 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1037.818228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.818228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.618228 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -227.764 Base-Backbone interact. energy: 0.202 local terms energy: -313.200451 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -81.397 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -58.255 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1868.681647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.681647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.081647 (E_RNA) where: Base-Base interactions energy: -1107.048 where: short stacking energy: -438.574 Base-Backbone interact. energy: -0.466 local terms energy: -460.568054 where: bonds (distance) C4'-P energy: -84.378 bonds (distance) P-C4' energy: -83.651 flat angles C4'-P-C4' energy: -95.195 flat angles P-C4'-P energy: -63.750 tors. eta vs tors. theta energy: -133.593 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1855.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.798270 (E_RNA) where: Base-Base interactions energy: -1071.536 where: short stacking energy: -425.782 Base-Backbone interact. energy: -0.979 local terms energy: -452.283514 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -81.684 flat angles C4'-P-C4' energy: -101.461 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -136.605 Dist. restrs. and SS energy: -331.200 (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: 51 Temperature: 1.000000 Total energy: -1806.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.377536 (E_RNA) where: Base-Base interactions energy: -1057.473 where: short stacking energy: -409.077 Base-Backbone interact. energy: -0.545 local terms energy: -460.360180 where: bonds (distance) C4'-P energy: -72.800 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -106.522 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -127.421 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1664.641346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.641346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.441346 (E_RNA) where: Base-Base interactions energy: -952.367 where: short stacking energy: -363.757 Base-Backbone interact. energy: 3.195 local terms energy: -420.269709 where: bonds (distance) C4'-P energy: -73.700 bonds (distance) P-C4' energy: -78.674 flat angles C4'-P-C4' energy: -85.439 flat angles P-C4'-P energy: -62.417 tors. eta vs tors. theta energy: -120.040 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: 51 Temperature: 1.100000 Total energy: -1591.807766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.807766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.807766 (E_RNA) where: Base-Base interactions energy: -868.007 where: short stacking energy: -354.833 Base-Backbone interact. energy: -1.429 local terms energy: -416.370991 where: bonds (distance) C4'-P energy: -72.763 bonds (distance) P-C4' energy: -90.793 flat angles C4'-P-C4' energy: -95.406 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -103.252 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1542.964543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.964543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.964543 (E_RNA) where: Base-Base interactions energy: -854.862 where: short stacking energy: -319.055 Base-Backbone interact. energy: -3.563 local terms energy: -396.540298 where: bonds (distance) C4'-P energy: -89.311 bonds (distance) P-C4' energy: -77.940 flat angles C4'-P-C4' energy: -81.577 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -101.377 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: 51 Temperature: 1.200000 Total energy: -1401.152769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.152769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.752769 (E_RNA) where: Base-Base interactions energy: -794.576 where: short stacking energy: -314.242 Base-Backbone interact. energy: -1.091 local terms energy: -339.085624 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -78.194 flat angles C4'-P-C4' energy: -67.498 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -86.656 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1404.450319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.450319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.850319 (E_RNA) where: Base-Base interactions energy: -764.406 where: short stacking energy: -298.222 Base-Backbone interact. energy: 0.295 local terms energy: -366.738599 where: bonds (distance) C4'-P energy: -74.824 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -77.873 flat angles P-C4'-P energy: -50.662 tors. eta vs tors. theta energy: -100.570 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1147.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.920365 (E_RNA) where: Base-Base interactions energy: -595.559 where: short stacking energy: -269.033 Base-Backbone interact. energy: -2.464 local terms energy: -342.897911 where: bonds (distance) C4'-P energy: -77.731 bonds (distance) P-C4' energy: -84.594 flat angles C4'-P-C4' energy: -76.780 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -61.125 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1117.013200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.013200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.413200 (E_RNA) where: Base-Base interactions energy: -579.310 where: short stacking energy: -230.321 Base-Backbone interact. energy: -0.062 local terms energy: -309.041014 where: bonds (distance) C4'-P energy: -68.534 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -83.344 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -59.842 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: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1895.754635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.754635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.954635 (E_RNA) where: Base-Base interactions energy: -1101.729 where: short stacking energy: -439.579 Base-Backbone interact. energy: 3.683 local terms energy: -489.908412 where: bonds (distance) C4'-P energy: -90.309 bonds (distance) P-C4' energy: -92.077 flat angles C4'-P-C4' energy: -104.391 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -134.655 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1864.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.817747 (E_RNA) where: Base-Base interactions energy: -1063.180 where: short stacking energy: -436.722 Base-Backbone interact. energy: 0.269 local terms energy: -486.906925 where: bonds (distance) C4'-P energy: -78.539 bonds (distance) P-C4' energy: -92.676 flat angles C4'-P-C4' energy: -103.045 flat angles P-C4'-P energy: -71.907 tors. eta vs tors. theta energy: -140.739 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: 52 Temperature: 1.000000 Total energy: -1793.544631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.544631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.144631 (E_RNA) where: Base-Base interactions energy: -1038.371 where: short stacking energy: -392.650 Base-Backbone interact. energy: -0.272 local terms energy: -452.501041 where: bonds (distance) C4'-P energy: -86.451 bonds (distance) P-C4' energy: -87.866 flat angles C4'-P-C4' energy: -88.034 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -127.542 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: 52 Temperature: 1.050000 Total energy: -1657.546769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.546769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.946769 (E_RNA) where: Base-Base interactions energy: -954.607 where: short stacking energy: -382.028 Base-Backbone interact. energy: 4.047 local terms energy: -406.386193 where: bonds (distance) C4'-P energy: -69.999 bonds (distance) P-C4' energy: -77.414 flat angles C4'-P-C4' energy: -96.217 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -114.179 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1581.254948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.254948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.454948 (E_RNA) where: Base-Base interactions energy: -894.668 where: short stacking energy: -332.593 Base-Backbone interact. energy: -0.270 local terms energy: -405.517266 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -85.590 flat angles C4'-P-C4' energy: -85.031 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -97.803 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: 52 Temperature: 1.150000 Total energy: -1582.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.402891 (E_RNA) where: Base-Base interactions energy: -885.201 where: short stacking energy: -330.962 Base-Backbone interact. energy: 4.275 local terms energy: -391.477617 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -72.325 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -114.256 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: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1375.882518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.882518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.882518 (E_RNA) where: Base-Base interactions energy: -753.392 where: short stacking energy: -269.932 Base-Backbone interact. energy: -0.019 local terms energy: -370.472000 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -79.939 flat angles C4'-P-C4' energy: -84.150 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -72.629 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1424.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.506894 (E_RNA) where: Base-Base interactions energy: -789.608 where: short stacking energy: -314.720 Base-Backbone interact. energy: -2.678 local terms energy: -339.220452 where: bonds (distance) C4'-P energy: -54.854 bonds (distance) P-C4' energy: -84.277 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -82.314 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: 52 Temperature: 1.300000 Total energy: -1171.717631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.717631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.517631 (E_RNA) where: Base-Base interactions energy: -611.119 where: short stacking energy: -273.964 Base-Backbone interact. energy: 0.332 local terms energy: -337.731086 where: bonds (distance) C4'-P energy: -76.237 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -76.283 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -64.818 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1044.012430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.012430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.812430 (E_RNA) where: Base-Base interactions energy: -541.025 where: short stacking energy: -204.728 Base-Backbone interact. energy: 4.339 local terms energy: -302.126419 where: bonds (distance) C4'-P energy: -84.771 bonds (distance) P-C4' energy: -80.510 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.821 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1890.688733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.688733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.888733 (E_RNA) where: Base-Base interactions energy: -1106.198 where: short stacking energy: -438.728 Base-Backbone interact. energy: -1.527 local terms energy: -484.163131 where: bonds (distance) C4'-P energy: -91.030 bonds (distance) P-C4' energy: -96.145 flat angles C4'-P-C4' energy: -98.646 flat angles P-C4'-P energy: -56.847 tors. eta vs tors. theta energy: -141.494 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1870.127200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.127200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.927200 (E_RNA) where: Base-Base interactions energy: -1099.707 where: short stacking energy: -456.587 Base-Backbone interact. energy: 3.216 local terms energy: -478.435930 where: bonds (distance) C4'-P energy: -86.094 bonds (distance) P-C4' energy: -92.255 flat angles C4'-P-C4' energy: -94.231 flat angles P-C4'-P energy: -65.482 tors. eta vs tors. theta energy: -140.373 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: 53 Temperature: 1.000000 Total energy: -1775.066028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.066028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.066028 (E_RNA) where: Base-Base interactions energy: -1023.954 where: short stacking energy: -402.592 Base-Backbone interact. energy: 0.742 local terms energy: -454.853515 where: bonds (distance) C4'-P energy: -82.224 bonds (distance) P-C4' energy: -80.438 flat angles C4'-P-C4' energy: -101.358 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -130.095 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: 53 Temperature: 1.050000 Total energy: -1636.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.801226 (E_RNA) where: Base-Base interactions energy: -936.142 where: short stacking energy: -362.801 Base-Backbone interact. energy: 1.119 local terms energy: -398.778460 where: bonds (distance) C4'-P energy: -80.097 bonds (distance) P-C4' energy: -89.433 flat angles C4'-P-C4' energy: -82.747 flat angles P-C4'-P energy: -44.386 tors. eta vs tors. theta energy: -102.116 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: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1580.749697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.749697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.749697 (E_RNA) where: Base-Base interactions energy: -897.865 where: short stacking energy: -356.510 Base-Backbone interact. energy: -1.191 local terms energy: -384.693327 where: bonds (distance) C4'-P energy: -85.734 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -95.844 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1559.929138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.929138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.129138 (E_RNA) where: Base-Base interactions energy: -835.012 where: short stacking energy: -346.059 Base-Backbone interact. energy: -1.390 local terms energy: -406.727207 where: bonds (distance) C4'-P energy: -94.228 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -84.269 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -104.352 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1368.062110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.062110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.662110 (E_RNA) where: Base-Base interactions energy: -762.639 where: short stacking energy: -308.917 Base-Backbone interact. energy: 0.646 local terms energy: -348.668861 where: bonds (distance) C4'-P energy: -62.374 bonds (distance) P-C4' energy: -72.811 flat angles C4'-P-C4' energy: -77.951 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -90.024 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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1472.175704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.175704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.975704 (E_RNA) where: Base-Base interactions energy: -824.456 where: short stacking energy: -324.013 Base-Backbone interact. energy: 6.075 local terms energy: -376.594566 where: bonds (distance) C4'-P energy: -71.528 bonds (distance) P-C4' energy: -73.854 flat angles C4'-P-C4' energy: -82.854 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -95.979 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: 53 Temperature: 1.300000 Total energy: -1168.717326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.717326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.317326 (E_RNA) where: Base-Base interactions energy: -616.203 where: short stacking energy: -257.345 Base-Backbone interact. energy: 1.805 local terms energy: -332.919370 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -74.529 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -60.388 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: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1117.101893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.101893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.301893 (E_RNA) where: Base-Base interactions energy: -603.589 where: short stacking energy: -255.230 Base-Backbone interact. energy: 0.522 local terms energy: -305.235392 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -64.891 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1895.914661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.914661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.914661 (E_RNA) where: Base-Base interactions energy: -1093.863 where: short stacking energy: -447.514 Base-Backbone interact. energy: -1.975 local terms energy: -485.076790 where: bonds (distance) C4'-P energy: -79.234 bonds (distance) P-C4' energy: -92.490 flat angles C4'-P-C4' energy: -97.005 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -144.488 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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1853.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.000754 (E_RNA) where: Base-Base interactions energy: -1072.270 where: short stacking energy: -424.178 Base-Backbone interact. energy: -2.001 local terms energy: -463.730003 where: bonds (distance) C4'-P energy: -83.839 bonds (distance) P-C4' energy: -86.363 flat angles C4'-P-C4' energy: -95.757 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -131.189 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: 54 Temperature: 1.000000 Total energy: -1747.161044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.161044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.561044 (E_RNA) where: Base-Base interactions energy: -994.169 where: short stacking energy: -407.072 Base-Backbone interact. energy: -1.729 local terms energy: -450.662942 where: bonds (distance) C4'-P energy: -89.114 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -85.206 flat angles P-C4'-P energy: -60.533 tors. eta vs tors. theta energy: -125.989 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1680.174911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.174911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.974911 (E_RNA) where: Base-Base interactions energy: -976.357 where: short stacking energy: -371.041 Base-Backbone interact. energy: 1.041 local terms energy: -400.658737 where: bonds (distance) C4'-P energy: -71.394 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -53.059 tors. eta vs tors. theta energy: -97.822 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: 54 Temperature: 1.100000 Total energy: -1617.769920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.769920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.569920 (E_RNA) where: Base-Base interactions energy: -891.027 where: short stacking energy: -350.444 Base-Backbone interact. energy: -1.304 local terms energy: -421.238769 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -80.481 flat angles C4'-P-C4' energy: -94.981 flat angles P-C4'-P energy: -51.072 tors. eta vs tors. theta energy: -118.597 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1529.148044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.148044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.548044 (E_RNA) where: Base-Base interactions energy: -854.222 where: short stacking energy: -342.739 Base-Backbone interact. energy: 5.555 local terms energy: -388.880988 where: bonds (distance) C4'-P energy: -82.968 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -76.328 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -104.514 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1496.486783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.486783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.286783 (E_RNA) where: Base-Base interactions energy: -834.074 where: short stacking energy: -338.754 Base-Backbone interact. energy: 2.693 local terms energy: -378.906132 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -101.370 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: 54 Temperature: 1.250000 Total energy: -1331.985999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.985999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.785999 (E_RNA) where: Base-Base interactions energy: -733.775 where: short stacking energy: -285.632 Base-Backbone interact. energy: -0.282 local terms energy: -347.728894 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -75.655 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -76.069 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1122.288466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.288466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.488466 (E_RNA) where: Base-Base interactions energy: -589.618 where: short stacking energy: -235.365 Base-Backbone interact. energy: -3.794 local terms energy: -311.075756 where: bonds (distance) C4'-P energy: -67.056 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -66.529 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -60.373 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1118.283864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.283864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.883864 (E_RNA) where: Base-Base interactions energy: -591.313 where: short stacking energy: -234.364 Base-Backbone interact. energy: -0.205 local terms energy: -296.365296 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -67.995 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -62.839 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1893.585771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.585771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.785771 (E_RNA) where: Base-Base interactions energy: -1085.831 where: short stacking energy: -435.289 Base-Backbone interact. energy: -2.281 local terms energy: -488.674142 where: bonds (distance) C4'-P energy: -91.804 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -98.813 flat angles P-C4'-P energy: -71.483 tors. eta vs tors. theta energy: -143.327 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1829.723203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.723203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.523203 (E_RNA) where: Base-Base interactions energy: -1049.119 where: short stacking energy: -419.754 Base-Backbone interact. energy: -1.824 local terms energy: -465.580791 where: bonds (distance) C4'-P energy: -92.010 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -92.637 flat angles P-C4'-P energy: -57.826 tors. eta vs tors. theta energy: -132.857 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1779.084860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.084860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.684860 (E_RNA) where: Base-Base interactions energy: -1033.410 where: short stacking energy: -398.694 Base-Backbone interact. energy: 1.059 local terms energy: -444.333706 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -86.118 flat angles C4'-P-C4' energy: -99.499 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -125.568 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: 55 Temperature: 1.050000 Total energy: -1667.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.187528 (E_RNA) where: Base-Base interactions energy: -950.867 where: short stacking energy: -362.482 Base-Backbone interact. energy: 9.834 local terms energy: -420.154289 where: bonds (distance) C4'-P energy: -82.973 bonds (distance) P-C4' energy: -86.267 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -55.310 tors. eta vs tors. theta energy: -102.515 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: 55 Temperature: 1.100000 Total energy: -1667.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.560894 (E_RNA) where: Base-Base interactions energy: -915.432 where: short stacking energy: -374.794 Base-Backbone interact. energy: -2.341 local terms energy: -456.787379 where: bonds (distance) C4'-P energy: -94.843 bonds (distance) P-C4' energy: -93.059 flat angles C4'-P-C4' energy: -89.554 flat angles P-C4'-P energy: -57.705 tors. eta vs tors. theta energy: -121.627 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1533.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.704423 (E_RNA) where: Base-Base interactions energy: -864.724 where: short stacking energy: -345.009 Base-Backbone interact. energy: -2.981 local terms energy: -379.999522 where: bonds (distance) C4'-P energy: -69.713 bonds (distance) P-C4' energy: -76.854 flat angles C4'-P-C4' energy: -78.098 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -103.488 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1484.377880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.777880 (E_RNA) where: Base-Base interactions energy: -800.279 where: short stacking energy: -312.241 Base-Backbone interact. energy: 0.857 local terms energy: -393.355538 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -74.035 flat angles C4'-P-C4' energy: -83.189 flat angles P-C4'-P energy: -66.665 tors. eta vs tors. theta energy: -88.003 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1361.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.232338 (E_RNA) where: Base-Base interactions energy: -746.432 where: short stacking energy: -295.356 Base-Backbone interact. energy: -1.655 local terms energy: -365.145116 where: bonds (distance) C4'-P energy: -73.734 bonds (distance) P-C4' energy: -75.436 flat angles C4'-P-C4' energy: -79.006 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -76.535 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: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1128.915193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.915193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.715193 (E_RNA) where: Base-Base interactions energy: -607.111 where: short stacking energy: -276.565 Base-Backbone interact. energy: -0.459 local terms energy: -316.144951 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -77.481 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -66.697 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1146.484903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.484903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.484903 (E_RNA) where: Base-Base interactions energy: -612.484 where: short stacking energy: -258.896 Base-Backbone interact. energy: -2.513 local terms energy: -315.488750 where: bonds (distance) C4'-P energy: -67.523 bonds (distance) P-C4' energy: -69.694 flat angles C4'-P-C4' energy: -86.769 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -57.530 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1909.218065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.218065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.618065 (E_RNA) where: Base-Base interactions energy: -1093.801 where: short stacking energy: -448.476 Base-Backbone interact. energy: -0.133 local terms energy: -487.683537 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -93.153 flat angles C4'-P-C4' energy: -107.119 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -145.362 Dist. restrs. and SS energy: -327.600 (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: 56 Temperature: 0.950000 Total energy: -1817.559281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.559281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.159281 (E_RNA) where: Base-Base interactions energy: -1041.784 where: short stacking energy: -421.445 Base-Backbone interact. energy: 0.013 local terms energy: -473.388495 where: bonds (distance) C4'-P energy: -95.955 bonds (distance) P-C4' energy: -85.484 flat angles C4'-P-C4' energy: -91.592 flat angles P-C4'-P energy: -66.225 tors. eta vs tors. theta energy: -134.132 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: 56 Temperature: 1.000000 Total energy: -1758.487419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.487419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.487419 (E_RNA) where: Base-Base interactions energy: -1013.725 where: short stacking energy: -393.277 Base-Backbone interact. energy: -0.324 local terms energy: -438.437784 where: bonds (distance) C4'-P energy: -84.189 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -97.296 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -123.599 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1668.853281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.853281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.453281 (E_RNA) where: Base-Base interactions energy: -960.966 where: short stacking energy: -367.243 Base-Backbone interact. energy: 10.111 local terms energy: -424.598292 where: bonds (distance) C4'-P energy: -80.436 bonds (distance) P-C4' energy: -79.219 flat angles C4'-P-C4' energy: -93.291 flat angles P-C4'-P energy: -51.942 tors. eta vs tors. theta energy: -119.711 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: 56 Temperature: 1.100000 Total energy: -1624.762729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.762729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.162729 (E_RNA) where: Base-Base interactions energy: -888.356 where: short stacking energy: -364.877 Base-Backbone interact. energy: -1.481 local terms energy: -425.326272 where: bonds (distance) C4'-P energy: -92.019 bonds (distance) P-C4' energy: -76.831 flat angles C4'-P-C4' energy: -88.243 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -112.122 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1582.038789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.038789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.238789 (E_RNA) where: Base-Base interactions energy: -909.978 where: short stacking energy: -356.040 Base-Backbone interact. energy: 4.755 local terms energy: -396.015291 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -79.351 flat angles C4'-P-C4' energy: -87.781 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -109.930 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1484.264345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.064345 (E_RNA) where: Base-Base interactions energy: -844.032 where: short stacking energy: -340.975 Base-Backbone interact. energy: 1.930 local terms energy: -355.962392 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -65.409 flat angles C4'-P-C4' energy: -83.086 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -92.935 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: 56 Temperature: 1.250000 Total energy: -1331.256710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.256710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.856710 (E_RNA) where: Base-Base interactions energy: -731.585 where: short stacking energy: -280.559 Base-Backbone interact. energy: -0.528 local terms energy: -350.743733 where: bonds (distance) C4'-P energy: -80.572 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -81.262 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: 56 Temperature: 1.300000 Total energy: -1155.921113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.921113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.921113 (E_RNA) where: Base-Base interactions energy: -634.481 where: short stacking energy: -258.094 Base-Backbone interact. energy: 3.843 local terms energy: -309.283419 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -70.970 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: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1061.070877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.070877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.470877 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -209.737 Base-Backbone interact. energy: 2.834 local terms energy: -306.102612 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -80.884 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -56.802 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1872.332090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.332090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.532090 (E_RNA) where: Base-Base interactions energy: -1089.378 where: short stacking energy: -453.238 Base-Backbone interact. energy: -0.804 local terms energy: -474.349929 where: bonds (distance) C4'-P energy: -78.742 bonds (distance) P-C4' energy: -80.584 flat angles C4'-P-C4' energy: -99.501 flat angles P-C4'-P energy: -75.932 tors. eta vs tors. theta energy: -139.591 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1786.979573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.979573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.579573 (E_RNA) where: Base-Base interactions energy: -1018.058 where: short stacking energy: -401.601 Base-Backbone interact. energy: -0.046 local terms energy: -466.475059 where: bonds (distance) C4'-P energy: -83.545 bonds (distance) P-C4' energy: -93.368 flat angles C4'-P-C4' energy: -102.859 flat angles P-C4'-P energy: -56.559 tors. eta vs tors. theta energy: -130.144 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1786.306737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.306737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.106737 (E_RNA) where: Base-Base interactions energy: -1031.180 where: short stacking energy: -420.582 Base-Backbone interact. energy: 0.803 local terms energy: -451.730185 where: bonds (distance) C4'-P energy: -75.153 bonds (distance) P-C4' energy: -89.854 flat angles C4'-P-C4' energy: -93.581 flat angles P-C4'-P energy: -72.506 tors. eta vs tors. theta energy: -120.636 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: 57 Temperature: 1.050000 Total energy: -1687.620340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.620340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.820340 (E_RNA) where: Base-Base interactions energy: -966.616 where: short stacking energy: -377.114 Base-Backbone interact. energy: 2.752 local terms energy: -424.956068 where: bonds (distance) C4'-P energy: -78.528 bonds (distance) P-C4' energy: -80.966 flat angles C4'-P-C4' energy: -81.652 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -121.008 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: 57 Temperature: 1.100000 Total energy: -1588.506632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.306632 (E_RNA) where: Base-Base interactions energy: -869.857 where: short stacking energy: -375.034 Base-Backbone interact. energy: -5.393 local terms energy: -409.056700 where: bonds (distance) C4'-P energy: -75.071 bonds (distance) P-C4' energy: -68.399 flat angles C4'-P-C4' energy: -93.980 flat angles P-C4'-P energy: -53.202 tors. eta vs tors. theta energy: -118.404 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1598.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.196479 (E_RNA) where: Base-Base interactions energy: -912.075 where: short stacking energy: -354.585 Base-Backbone interact. energy: -4.434 local terms energy: -395.687346 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -71.394 flat angles C4'-P-C4' energy: -80.890 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -105.911 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1457.267243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.267243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.867243 (E_RNA) where: Base-Base interactions energy: -783.405 where: short stacking energy: -294.973 Base-Backbone interact. energy: 1.697 local terms energy: -373.158528 where: bonds (distance) C4'-P energy: -65.959 bonds (distance) P-C4' energy: -78.195 flat angles C4'-P-C4' energy: -98.679 flat angles P-C4'-P energy: -46.764 tors. eta vs tors. theta energy: -83.561 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: 57 Temperature: 1.250000 Total energy: -1365.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.631174 (E_RNA) where: Base-Base interactions energy: -745.269 where: short stacking energy: -303.344 Base-Backbone interact. energy: -2.016 local terms energy: -357.345736 where: bonds (distance) C4'-P energy: -67.089 bonds (distance) P-C4' energy: -72.745 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -91.692 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: 57 Temperature: 1.300000 Total energy: -1181.719139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.719139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.919139 (E_RNA) where: Base-Base interactions energy: -617.095 where: short stacking energy: -265.773 Base-Backbone interact. energy: -2.219 local terms energy: -335.605434 where: bonds (distance) C4'-P energy: -61.502 bonds (distance) P-C4' energy: -70.331 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -64.485 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: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1089.531783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.531783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.331783 (E_RNA) where: Base-Base interactions energy: -566.027 where: short stacking energy: -225.356 Base-Backbone interact. energy: -0.837 local terms energy: -308.467620 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -88.764 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -47.152 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1915.514826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.514826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.314826 (E_RNA) where: Base-Base interactions energy: -1116.174 where: short stacking energy: -440.442 Base-Backbone interact. energy: -3.208 local terms energy: -491.933013 where: bonds (distance) C4'-P energy: -99.751 bonds (distance) P-C4' energy: -88.628 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -137.765 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1816.320594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.320594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.720594 (E_RNA) where: Base-Base interactions energy: -1048.921 where: short stacking energy: -416.919 Base-Backbone interact. energy: -0.430 local terms energy: -466.369524 where: bonds (distance) C4'-P energy: -89.667 bonds (distance) P-C4' energy: -85.537 flat angles C4'-P-C4' energy: -88.771 flat angles P-C4'-P energy: -60.668 tors. eta vs tors. theta energy: -141.727 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: 58 Temperature: 1.000000 Total energy: -1790.397675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.397675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.197675 (E_RNA) where: Base-Base interactions energy: -1028.495 where: short stacking energy: -434.238 Base-Backbone interact. energy: -2.492 local terms energy: -455.210251 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -98.165 flat angles P-C4'-P energy: -69.262 tors. eta vs tors. theta energy: -135.238 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: 58 Temperature: 1.050000 Total energy: -1687.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.193810 (E_RNA) where: Base-Base interactions energy: -972.319 where: short stacking energy: -362.608 Base-Backbone interact. energy: 5.163 local terms energy: -411.037983 where: bonds (distance) C4'-P energy: -80.336 bonds (distance) P-C4' energy: -73.922 flat angles C4'-P-C4' energy: -84.855 flat angles P-C4'-P energy: -59.699 tors. eta vs tors. theta energy: -112.227 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1583.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.088851 (E_RNA) where: Base-Base interactions energy: -856.042 where: short stacking energy: -348.393 Base-Backbone interact. energy: -2.420 local terms energy: -411.627092 where: bonds (distance) C4'-P energy: -75.174 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -78.951 flat angles P-C4'-P energy: -49.351 tors. eta vs tors. theta energy: -112.555 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1619.051049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.051049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.851049 (E_RNA) where: Base-Base interactions energy: -925.543 where: short stacking energy: -342.164 Base-Backbone interact. energy: -1.698 local terms energy: -396.610543 where: bonds (distance) C4'-P energy: -77.953 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -57.999 tors. eta vs tors. theta energy: -105.567 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1499.837529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.637529 (E_RNA) where: Base-Base interactions energy: -825.695 where: short stacking energy: -327.033 Base-Backbone interact. energy: -1.345 local terms energy: -395.597897 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -91.149 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -103.328 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: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1392.550206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.150206 (E_RNA) where: Base-Base interactions energy: -781.105 where: short stacking energy: -323.724 Base-Backbone interact. energy: 0.253 local terms energy: -372.297404 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -73.912 flat angles C4'-P-C4' energy: -90.049 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -92.503 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1167.595888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.595888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.995888 (E_RNA) where: Base-Base interactions energy: -612.394 where: short stacking energy: -260.730 Base-Backbone interact. energy: -0.440 local terms energy: -335.161615 where: bonds (distance) C4'-P energy: -86.198 bonds (distance) P-C4' energy: -69.555 flat angles C4'-P-C4' energy: -82.475 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -60.380 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1147.077130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.077130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.877130 (E_RNA) where: Base-Base interactions energy: -621.063 where: short stacking energy: -242.131 Base-Backbone interact. energy: -0.751 local terms energy: -311.063460 where: bonds (distance) C4'-P energy: -74.359 bonds (distance) P-C4' energy: -83.038 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -55.304 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1924.984606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.984606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.584606 (E_RNA) where: Base-Base interactions energy: -1118.259 where: short stacking energy: -424.975 Base-Backbone interact. energy: -2.596 local terms energy: -501.729245 where: bonds (distance) C4'-P energy: -90.370 bonds (distance) P-C4' energy: -89.714 flat angles C4'-P-C4' energy: -103.514 flat angles P-C4'-P energy: -74.842 tors. eta vs tors. theta energy: -143.289 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1833.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.646964 (E_RNA) where: Base-Base interactions energy: -1069.281 where: short stacking energy: -447.063 Base-Backbone interact. energy: 1.070 local terms energy: -482.435717 where: bonds (distance) C4'-P energy: -88.719 bonds (distance) P-C4' energy: -83.858 flat angles C4'-P-C4' energy: -103.769 flat angles P-C4'-P energy: -76.088 tors. eta vs tors. theta energy: -130.000 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1783.447494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.447494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.847494 (E_RNA) where: Base-Base interactions energy: -1019.293 where: short stacking energy: -406.374 Base-Backbone interact. energy: 0.238 local terms energy: -472.792202 where: bonds (distance) C4'-P energy: -83.349 bonds (distance) P-C4' energy: -86.909 flat angles C4'-P-C4' energy: -95.516 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -140.778 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: 59 Temperature: 1.050000 Total energy: -1697.328088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.528088 (E_RNA) where: Base-Base interactions energy: -986.628 where: short stacking energy: -356.220 Base-Backbone interact. energy: -0.998 local terms energy: -419.902082 where: bonds (distance) C4'-P energy: -77.014 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -90.823 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -104.101 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: 59 Temperature: 1.100000 Total energy: -1612.636294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.636294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.236294 (E_RNA) where: Base-Base interactions energy: -890.890 where: short stacking energy: -383.265 Base-Backbone interact. energy: 2.818 local terms energy: -422.164324 where: bonds (distance) C4'-P energy: -74.160 bonds (distance) P-C4' energy: -72.803 flat angles C4'-P-C4' energy: -98.258 flat angles P-C4'-P energy: -60.517 tors. eta vs tors. theta energy: -116.426 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: 59 Temperature: 1.150000 Total energy: -1612.954333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.954333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.754333 (E_RNA) where: Base-Base interactions energy: -922.449 where: short stacking energy: -350.483 Base-Backbone interact. energy: -0.216 local terms energy: -395.089163 where: bonds (distance) C4'-P energy: -79.164 bonds (distance) P-C4' energy: -76.263 flat angles C4'-P-C4' energy: -83.020 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -104.045 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1480.983769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.983769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.983769 (E_RNA) where: Base-Base interactions energy: -824.292 where: short stacking energy: -328.929 Base-Backbone interact. energy: -0.617 local terms energy: -350.075659 where: bonds (distance) C4'-P energy: -68.895 bonds (distance) P-C4' energy: -71.958 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -40.516 tors. eta vs tors. theta energy: -94.358 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: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1359.707796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.707796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.107796 (E_RNA) where: Base-Base interactions energy: -724.189 where: short stacking energy: -279.109 Base-Backbone interact. energy: -1.951 local terms energy: -359.967572 where: bonds (distance) C4'-P energy: -77.802 bonds (distance) P-C4' energy: -62.389 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -89.808 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1164.028564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.028564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.428564 (E_RNA) where: Base-Base interactions energy: -652.801 where: short stacking energy: -280.873 Base-Backbone interact. energy: 8.730 local terms energy: -309.357666 where: bonds (distance) C4'-P energy: -62.372 bonds (distance) P-C4' energy: -72.889 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -66.355 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1123.759376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.759376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.159376 (E_RNA) where: Base-Base interactions energy: -584.270 where: short stacking energy: -243.884 Base-Backbone interact. energy: 0.992 local terms energy: -329.880857 where: bonds (distance) C4'-P energy: -69.687 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -83.274 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -60.084 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1921.459495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.459495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.459495 (E_RNA) where: Base-Base interactions energy: -1121.989 where: short stacking energy: -433.760 Base-Backbone interact. energy: 0.863 local terms energy: -494.333631 where: bonds (distance) C4'-P energy: -91.167 bonds (distance) P-C4' energy: -78.863 flat angles C4'-P-C4' energy: -105.472 flat angles P-C4'-P energy: -79.659 tors. eta vs tors. theta energy: -139.172 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1837.505640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.505640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.105640 (E_RNA) where: Base-Base interactions energy: -1062.594 where: short stacking energy: -425.326 Base-Backbone interact. energy: 4.432 local terms energy: -467.943975 where: bonds (distance) C4'-P energy: -88.438 bonds (distance) P-C4' energy: -77.608 flat angles C4'-P-C4' energy: -109.527 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -131.289 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: 60 Temperature: 1.000000 Total energy: -1794.893909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.893909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.693909 (E_RNA) where: Base-Base interactions energy: -1062.445 where: short stacking energy: -420.593 Base-Backbone interact. energy: -1.488 local terms energy: -426.760948 where: bonds (distance) C4'-P energy: -74.893 bonds (distance) P-C4' energy: -83.058 flat angles C4'-P-C4' energy: -91.430 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -126.547 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: 60 Temperature: 1.050000 Total energy: -1673.219067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.219067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.219067 (E_RNA) where: Base-Base interactions energy: -967.224 where: short stacking energy: -378.423 Base-Backbone interact. energy: -0.181 local terms energy: -417.814245 where: bonds (distance) C4'-P energy: -88.421 bonds (distance) P-C4' energy: -78.152 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -113.070 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1682.320937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.320937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.920937 (E_RNA) where: Base-Base interactions energy: -974.294 where: short stacking energy: -371.029 Base-Backbone interact. energy: -1.503 local terms energy: -413.123664 where: bonds (distance) C4'-P energy: -74.627 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -70.717 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -117.228 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: 60 Temperature: 1.150000 Total energy: -1597.276247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.276247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.276247 (E_RNA) where: Base-Base interactions energy: -873.188 where: short stacking energy: -362.472 Base-Backbone interact. energy: -1.984 local terms energy: -416.104458 where: bonds (distance) C4'-P energy: -85.740 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -83.428 flat angles P-C4'-P energy: -60.013 tors. eta vs tors. theta energy: -130.443 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1485.854200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.854200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.454200 (E_RNA) where: Base-Base interactions energy: -799.762 where: short stacking energy: -314.668 Base-Backbone interact. energy: -1.189 local terms energy: -400.502594 where: bonds (distance) C4'-P energy: -78.219 bonds (distance) P-C4' energy: -78.750 flat angles C4'-P-C4' energy: -94.555 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -99.339 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: 60 Temperature: 1.250000 Total energy: -1363.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.628495 (E_RNA) where: Base-Base interactions energy: -770.602 where: short stacking energy: -297.263 Base-Backbone interact. energy: -0.055 local terms energy: -325.971477 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -77.042 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -72.242 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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1134.124908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.124908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.324908 (E_RNA) where: Base-Base interactions energy: -576.037 where: short stacking energy: -239.920 Base-Backbone interact. energy: 0.026 local terms energy: -340.314133 where: bonds (distance) C4'-P energy: -76.042 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -72.875 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -59.145 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1130.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.538454 (E_RNA) where: Base-Base interactions energy: -598.807 where: short stacking energy: -239.843 Base-Backbone interact. energy: -1.270 local terms energy: -307.461526 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -45.790 tors. eta vs tors. theta energy: -62.214 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1895.107715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.107715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.907715 (E_RNA) where: Base-Base interactions energy: -1077.655 where: short stacking energy: -443.006 Base-Backbone interact. energy: -2.688 local terms energy: -492.564568 where: bonds (distance) C4'-P energy: -95.661 bonds (distance) P-C4' energy: -86.017 flat angles C4'-P-C4' energy: -105.124 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -139.720 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: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1838.828569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.828569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.028569 (E_RNA) where: Base-Base interactions energy: -1069.240 where: short stacking energy: -445.096 Base-Backbone interact. energy: 3.063 local terms energy: -464.851715 where: bonds (distance) C4'-P energy: -80.349 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -102.062 flat angles P-C4'-P energy: -56.887 tors. eta vs tors. theta energy: -141.938 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: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1778.548362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.548362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.748362 (E_RNA) where: Base-Base interactions energy: -1018.194 where: short stacking energy: -388.952 Base-Backbone interact. energy: -1.299 local terms energy: -460.255953 where: bonds (distance) C4'-P energy: -94.170 bonds (distance) P-C4' energy: -75.997 flat angles C4'-P-C4' energy: -98.140 flat angles P-C4'-P energy: -62.899 tors. eta vs tors. theta energy: -129.050 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: 61 Temperature: 1.050000 Total energy: -1729.672418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.672418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.872418 (E_RNA) where: Base-Base interactions energy: -1022.758 where: short stacking energy: -386.392 Base-Backbone interact. energy: -0.018 local terms energy: -426.096437 where: bonds (distance) C4'-P energy: -82.035 bonds (distance) P-C4' energy: -80.420 flat angles C4'-P-C4' energy: -89.782 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -120.396 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1637.676731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.676731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.876731 (E_RNA) where: Base-Base interactions energy: -928.083 where: short stacking energy: -370.812 Base-Backbone interact. energy: -1.023 local terms energy: -418.771155 where: bonds (distance) C4'-P energy: -83.890 bonds (distance) P-C4' energy: -86.148 flat angles C4'-P-C4' energy: -78.735 flat angles P-C4'-P energy: -59.670 tors. eta vs tors. theta energy: -110.329 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: 61 Temperature: 1.150000 Total energy: -1559.870772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.870772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.670772 (E_RNA) where: Base-Base interactions energy: -858.481 where: short stacking energy: -352.232 Base-Backbone interact. energy: 1.273 local terms energy: -398.463031 where: bonds (distance) C4'-P energy: -67.795 bonds (distance) P-C4' energy: -81.825 flat angles C4'-P-C4' energy: -82.658 flat angles P-C4'-P energy: -57.575 tors. eta vs tors. theta energy: -108.610 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1485.937301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.937301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.737301 (E_RNA) where: Base-Base interactions energy: -801.410 where: short stacking energy: -335.849 Base-Backbone interact. energy: -0.583 local terms energy: -379.744515 where: bonds (distance) C4'-P energy: -79.529 bonds (distance) P-C4' energy: -75.734 flat angles C4'-P-C4' energy: -79.809 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -101.072 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: 61 Temperature: 1.250000 Total energy: -1428.041359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.041359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.441359 (E_RNA) where: Base-Base interactions energy: -783.213 where: short stacking energy: -308.548 Base-Backbone interact. energy: -0.351 local terms energy: -370.877175 where: bonds (distance) C4'-P energy: -80.326 bonds (distance) P-C4' energy: -83.627 flat angles C4'-P-C4' energy: -79.099 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -82.160 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1152.511998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.511998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.111998 (E_RNA) where: Base-Base interactions energy: -609.666 where: short stacking energy: -246.382 Base-Backbone interact. energy: -1.791 local terms energy: -319.655418 where: bonds (distance) C4'-P energy: -75.408 bonds (distance) P-C4' energy: -74.208 flat angles C4'-P-C4' energy: -75.183 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -55.127 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1165.923138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.923138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.123138 (E_RNA) where: Base-Base interactions energy: -609.306 where: short stacking energy: -253.408 Base-Backbone interact. energy: 2.616 local terms energy: -341.433156 where: bonds (distance) C4'-P energy: -79.900 bonds (distance) P-C4' energy: -75.373 flat angles C4'-P-C4' energy: -77.814 flat angles P-C4'-P energy: -54.397 tors. eta vs tors. theta energy: -53.949 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1892.379355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.379355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.979355 (E_RNA) where: Base-Base interactions energy: -1101.767 where: short stacking energy: -445.582 Base-Backbone interact. energy: 1.069 local terms energy: -480.281013 where: bonds (distance) C4'-P energy: -81.014 bonds (distance) P-C4' energy: -87.444 flat angles C4'-P-C4' energy: -107.754 flat angles P-C4'-P energy: -58.814 tors. eta vs tors. theta energy: -145.255 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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1873.791865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.791865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.591865 (E_RNA) where: Base-Base interactions energy: -1097.178 where: short stacking energy: -448.556 Base-Backbone interact. energy: -0.322 local terms energy: -472.092052 where: bonds (distance) C4'-P energy: -87.624 bonds (distance) P-C4' energy: -90.338 flat angles C4'-P-C4' energy: -104.597 flat angles P-C4'-P energy: -58.516 tors. eta vs tors. theta energy: -131.017 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: 62 Temperature: 1.000000 Total energy: -1803.981979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.981979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.181979 (E_RNA) where: Base-Base interactions energy: -1035.622 where: short stacking energy: -391.282 Base-Backbone interact. energy: -3.618 local terms energy: -456.942013 where: bonds (distance) C4'-P energy: -82.790 bonds (distance) P-C4' energy: -89.948 flat angles C4'-P-C4' energy: -89.769 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -130.396 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: 62 Temperature: 1.050000 Total energy: -1727.767331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.767331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.367331 (E_RNA) where: Base-Base interactions energy: -1002.049 where: short stacking energy: -381.849 Base-Backbone interact. energy: -3.182 local terms energy: -429.135886 where: bonds (distance) C4'-P energy: -77.601 bonds (distance) P-C4' energy: -85.231 flat angles C4'-P-C4' energy: -89.277 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -118.300 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: 62 Temperature: 1.100000 Total energy: -1652.055752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.055752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.255752 (E_RNA) where: Base-Base interactions energy: -930.709 where: short stacking energy: -356.174 Base-Backbone interact. energy: 2.114 local terms energy: -424.659982 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -100.224 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -110.581 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: 62 Temperature: 1.150000 Total energy: -1599.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.825685 (E_RNA) where: Base-Base interactions energy: -886.650 where: short stacking energy: -343.808 Base-Backbone interact. energy: 2.378 local terms energy: -416.552910 where: bonds (distance) C4'-P energy: -87.785 bonds (distance) P-C4' energy: -79.665 flat angles C4'-P-C4' energy: -90.003 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -113.172 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: 62 Temperature: 1.200000 Total energy: -1481.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.840880 (E_RNA) where: Base-Base interactions energy: -812.093 where: short stacking energy: -310.502 Base-Backbone interact. energy: -0.521 local terms energy: -372.227450 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -81.347 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -45.382 tors. eta vs tors. theta energy: -92.183 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: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1441.663844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.663844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.063844 (E_RNA) where: Base-Base interactions energy: -801.106 where: short stacking energy: -307.272 Base-Backbone interact. energy: -2.379 local terms energy: -364.578040 where: bonds (distance) C4'-P energy: -75.584 bonds (distance) P-C4' energy: -77.022 flat angles C4'-P-C4' energy: -76.599 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -82.765 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1175.077367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.077367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.277367 (E_RNA) where: Base-Base interactions energy: -637.530 where: short stacking energy: -251.906 Base-Backbone interact. energy: 4.221 local terms energy: -323.968288 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -57.488 tors. eta vs tors. theta energy: -73.871 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1109.764600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.764600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.964600 (E_RNA) where: Base-Base interactions energy: -592.131 where: short stacking energy: -239.514 Base-Backbone interact. energy: 2.281 local terms energy: -293.113944 where: bonds (distance) C4'-P energy: -70.003 bonds (distance) P-C4' energy: -70.402 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -39.600 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1892.706385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.706385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.106385 (E_RNA) where: Base-Base interactions energy: -1085.387 where: short stacking energy: -445.602 Base-Backbone interact. energy: -0.407 local terms energy: -506.312592 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -105.514 flat angles C4'-P-C4' energy: -101.980 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -145.847 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1852.272914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.272914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.472914 (E_RNA) where: Base-Base interactions energy: -1085.723 where: short stacking energy: -439.000 Base-Backbone interact. energy: 4.051 local terms energy: -471.800638 where: bonds (distance) C4'-P energy: -83.963 bonds (distance) P-C4' energy: -78.102 flat angles C4'-P-C4' energy: -95.946 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -136.830 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: 63 Temperature: 1.000000 Total energy: -1783.451138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.451138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.651138 (E_RNA) where: Base-Base interactions energy: -1030.866 where: short stacking energy: -400.975 Base-Backbone interact. energy: 1.395 local terms energy: -446.180258 where: bonds (distance) C4'-P energy: -81.954 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -101.058 flat angles P-C4'-P energy: -56.874 tors. eta vs tors. theta energy: -130.734 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: 63 Temperature: 1.050000 Total energy: -1701.170905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.170905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.570905 (E_RNA) where: Base-Base interactions energy: -975.341 where: short stacking energy: -368.082 Base-Backbone interact. energy: -3.610 local terms energy: -430.620490 where: bonds (distance) C4'-P energy: -89.390 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -59.723 tors. eta vs tors. theta energy: -112.529 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: 63 Temperature: 1.100000 Total energy: -1633.122009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.122009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.722009 (E_RNA) where: Base-Base interactions energy: -889.589 where: short stacking energy: -337.940 Base-Backbone interact. energy: 1.624 local terms energy: -433.757312 where: bonds (distance) C4'-P energy: -85.906 bonds (distance) P-C4' energy: -90.361 flat angles C4'-P-C4' energy: -92.882 flat angles P-C4'-P energy: -57.122 tors. eta vs tors. theta energy: -107.487 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1556.386412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.386412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.986412 (E_RNA) where: Base-Base interactions energy: -853.461 where: short stacking energy: -325.559 Base-Backbone interact. energy: -1.365 local terms energy: -399.160431 where: bonds (distance) C4'-P energy: -75.428 bonds (distance) P-C4' energy: -72.262 flat angles C4'-P-C4' energy: -90.347 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -108.636 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: 63 Temperature: 1.200000 Total energy: -1509.553398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.553398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.753398 (E_RNA) where: Base-Base interactions energy: -861.690 where: short stacking energy: -339.699 Base-Backbone interact. energy: 1.885 local terms energy: -368.948518 where: bonds (distance) C4'-P energy: -77.166 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -74.195 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -85.985 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1447.031210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.031210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.831210 (E_RNA) where: Base-Base interactions energy: -790.869 where: short stacking energy: -315.503 Base-Backbone interact. energy: 2.998 local terms energy: -363.960335 where: bonds (distance) C4'-P energy: -73.180 bonds (distance) P-C4' energy: -72.257 flat angles C4'-P-C4' energy: -76.858 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -96.478 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1166.060090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.060090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.060090 (E_RNA) where: Base-Base interactions energy: -634.124 where: short stacking energy: -262.702 Base-Backbone interact. energy: 3.655 local terms energy: -319.590971 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -79.058 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -70.880 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1091.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.691250 (E_RNA) where: Base-Base interactions energy: -567.830 where: short stacking energy: -216.376 Base-Backbone interact. energy: -0.474 local terms energy: -291.387468 where: bonds (distance) C4'-P energy: -58.792 bonds (distance) P-C4' energy: -75.228 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -40.728 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1925.795244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.795244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.595244 (E_RNA) where: Base-Base interactions energy: -1113.436 where: short stacking energy: -449.190 Base-Backbone interact. energy: -1.182 local terms energy: -497.976998 where: bonds (distance) C4'-P energy: -93.525 bonds (distance) P-C4' energy: -86.133 flat angles C4'-P-C4' energy: -102.361 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -146.167 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1821.759423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.759423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.159423 (E_RNA) where: Base-Base interactions energy: -1046.275 where: short stacking energy: -433.008 Base-Backbone interact. energy: -0.811 local terms energy: -474.073420 where: bonds (distance) C4'-P energy: -101.404 bonds (distance) P-C4' energy: -74.135 flat angles C4'-P-C4' energy: -95.363 flat angles P-C4'-P energy: -62.061 tors. eta vs tors. theta energy: -141.110 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1778.967725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.967725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.367725 (E_RNA) where: Base-Base interactions energy: -1016.741 where: short stacking energy: -431.625 Base-Backbone interact. energy: -2.022 local terms energy: -468.604641 where: bonds (distance) C4'-P energy: -93.044 bonds (distance) P-C4' energy: -80.230 flat angles C4'-P-C4' energy: -101.598 flat angles P-C4'-P energy: -64.708 tors. eta vs tors. theta energy: -129.026 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: 64 Temperature: 1.050000 Total energy: -1709.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.811038 (E_RNA) where: Base-Base interactions energy: -976.779 where: short stacking energy: -387.663 Base-Backbone interact. energy: 2.966 local terms energy: -441.998187 where: bonds (distance) C4'-P energy: -93.030 bonds (distance) P-C4' energy: -81.291 flat angles C4'-P-C4' energy: -89.430 flat angles P-C4'-P energy: -56.909 tors. eta vs tors. theta energy: -121.339 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: 64 Temperature: 1.100000 Total energy: -1630.068868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.068868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.668868 (E_RNA) where: Base-Base interactions energy: -900.174 where: short stacking energy: -357.892 Base-Backbone interact. energy: -0.704 local terms energy: -417.790680 where: bonds (distance) C4'-P energy: -90.973 bonds (distance) P-C4' energy: -90.734 flat angles C4'-P-C4' energy: -88.408 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -104.657 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1592.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.628615 (E_RNA) where: Base-Base interactions energy: -858.580 where: short stacking energy: -344.557 Base-Backbone interact. energy: -0.850 local terms energy: -425.198867 where: bonds (distance) C4'-P energy: -75.417 bonds (distance) P-C4' energy: -89.137 flat angles C4'-P-C4' energy: -86.556 flat angles P-C4'-P energy: -59.575 tors. eta vs tors. theta energy: -114.514 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1506.478742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.478742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.678742 (E_RNA) where: Base-Base interactions energy: -801.663 where: short stacking energy: -311.575 Base-Backbone interact. energy: 2.070 local terms energy: -408.085854 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -71.034 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -61.323 tors. eta vs tors. theta energy: -101.284 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1527.874515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.874515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.074515 (E_RNA) where: Base-Base interactions energy: -839.964 where: short stacking energy: -327.378 Base-Backbone interact. energy: 0.665 local terms energy: -380.775852 where: bonds (distance) C4'-P energy: -71.111 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -87.771 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -104.288 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1201.121267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.121267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.321267 (E_RNA) where: Base-Base interactions energy: -634.758 where: short stacking energy: -245.691 Base-Backbone interact. energy: 3.290 local terms energy: -315.853779 where: bonds (distance) C4'-P energy: -60.900 bonds (distance) P-C4' energy: -70.609 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -51.660 tors. eta vs tors. theta energy: -57.291 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1175.901396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.901396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.901396 (E_RNA) where: Base-Base interactions energy: -628.183 where: short stacking energy: -253.815 Base-Backbone interact. energy: -0.091 local terms energy: -349.627223 where: bonds (distance) C4'-P energy: -72.234 bonds (distance) P-C4' energy: -80.906 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -53.306 tors. eta vs tors. theta energy: -59.029 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1922.247396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.247396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.047396 (E_RNA) where: Base-Base interactions energy: -1114.127 where: short stacking energy: -444.158 Base-Backbone interact. energy: -2.097 local terms energy: -492.823674 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -95.753 flat angles C4'-P-C4' energy: -103.327 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -143.870 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1845.446849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.446849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.846849 (E_RNA) where: Base-Base interactions energy: -1080.899 where: short stacking energy: -440.652 Base-Backbone interact. energy: 0.913 local terms energy: -455.861199 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -89.790 flat angles P-C4'-P energy: -61.643 tors. eta vs tors. theta energy: -130.891 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: 65 Temperature: 1.000000 Total energy: -1758.801371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.801371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.001371 (E_RNA) where: Base-Base interactions energy: -1033.995 where: short stacking energy: -380.568 Base-Backbone interact. energy: 0.807 local terms energy: -435.813362 where: bonds (distance) C4'-P energy: -80.261 bonds (distance) P-C4' energy: -85.065 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -62.194 tors. eta vs tors. theta energy: -121.485 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: 65 Temperature: 1.050000 Total energy: -1726.064917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.064917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.864917 (E_RNA) where: Base-Base interactions energy: -1004.077 where: short stacking energy: -386.706 Base-Backbone interact. energy: -0.795 local terms energy: -434.992891 where: bonds (distance) C4'-P energy: -81.729 bonds (distance) P-C4' energy: -75.653 flat angles C4'-P-C4' energy: -91.476 flat angles P-C4'-P energy: -62.746 tors. eta vs tors. theta energy: -123.389 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: 65 Temperature: 1.100000 Total energy: -1591.957171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.957171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.157171 (E_RNA) where: Base-Base interactions energy: -909.783 where: short stacking energy: -356.499 Base-Backbone interact. energy: 3.145 local terms energy: -404.518918 where: bonds (distance) C4'-P energy: -90.174 bonds (distance) P-C4' energy: -81.017 flat angles C4'-P-C4' energy: -88.779 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -85.484 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: 65 Temperature: 1.150000 Total energy: -1581.824995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.824995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.824995 (E_RNA) where: Base-Base interactions energy: -892.641 where: short stacking energy: -364.916 Base-Backbone interact. energy: 2.053 local terms energy: -403.237452 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -97.911 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -101.617 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1552.725156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.725156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.125156 (E_RNA) where: Base-Base interactions energy: -838.874 where: short stacking energy: -343.290 Base-Backbone interact. energy: -0.103 local terms energy: -404.148748 where: bonds (distance) C4'-P energy: -70.818 bonds (distance) P-C4' energy: -78.146 flat angles C4'-P-C4' energy: -88.447 flat angles P-C4'-P energy: -54.778 tors. eta vs tors. theta energy: -111.960 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1494.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.267948 (E_RNA) where: Base-Base interactions energy: -810.551 where: short stacking energy: -311.203 Base-Backbone interact. energy: -1.154 local terms energy: -383.563440 where: bonds (distance) C4'-P energy: -90.413 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -80.598 flat angles P-C4'-P energy: -47.715 tors. eta vs tors. theta energy: -93.961 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1259.984319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.584319 (E_RNA) where: Base-Base interactions energy: -658.206 where: short stacking energy: -273.350 Base-Backbone interact. energy: -1.574 local terms energy: -351.804553 where: bonds (distance) C4'-P energy: -60.103 bonds (distance) P-C4' energy: -81.945 flat angles C4'-P-C4' energy: -93.325 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -73.969 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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1157.009826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.009826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.409826 (E_RNA) where: Base-Base interactions energy: -614.483 where: short stacking energy: -254.635 Base-Backbone interact. energy: -1.921 local terms energy: -330.005402 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -71.787 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -61.009 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1919.435353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.435353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.835353 (E_RNA) where: Base-Base interactions energy: -1130.369 where: short stacking energy: -463.618 Base-Backbone interact. energy: -1.364 local terms energy: -478.102581 where: bonds (distance) C4'-P energy: -82.137 bonds (distance) P-C4' energy: -85.337 flat angles C4'-P-C4' energy: -111.403 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -137.163 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1832.460045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.460045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.060045 (E_RNA) where: Base-Base interactions energy: -1063.692 where: short stacking energy: -444.460 Base-Backbone interact. energy: 1.399 local terms energy: -458.767136 where: bonds (distance) C4'-P energy: -88.256 bonds (distance) P-C4' energy: -75.937 flat angles C4'-P-C4' energy: -102.393 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -132.479 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: 66 Temperature: 1.000000 Total energy: -1798.763828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.763828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.363828 (E_RNA) where: Base-Base interactions energy: -1062.585 where: short stacking energy: -415.014 Base-Backbone interact. energy: 3.136 local terms energy: -427.914995 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -84.438 flat angles C4'-P-C4' energy: -89.994 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -125.676 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1731.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.645614 (E_RNA) where: Base-Base interactions energy: -992.739 where: short stacking energy: -411.684 Base-Backbone interact. energy: -1.427 local terms energy: -445.479123 where: bonds (distance) C4'-P energy: -81.749 bonds (distance) P-C4' energy: -81.412 flat angles C4'-P-C4' energy: -98.605 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -127.878 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: 66 Temperature: 1.100000 Total energy: -1565.723881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.723881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.723881 (E_RNA) where: Base-Base interactions energy: -861.490 where: short stacking energy: -321.447 Base-Backbone interact. energy: -1.535 local terms energy: -405.698784 where: bonds (distance) C4'-P energy: -86.082 bonds (distance) P-C4' energy: -71.188 flat angles C4'-P-C4' energy: -89.267 flat angles P-C4'-P energy: -56.967 tors. eta vs tors. theta energy: -102.195 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: 66 Temperature: 1.150000 Total energy: -1602.614961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.614961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.814961 (E_RNA) where: Base-Base interactions energy: -907.204 where: short stacking energy: -349.854 Base-Backbone interact. energy: 1.676 local terms energy: -398.286960 where: bonds (distance) C4'-P energy: -75.962 bonds (distance) P-C4' energy: -86.145 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -106.138 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1521.830274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.830274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.030274 (E_RNA) where: Base-Base interactions energy: -861.941 where: short stacking energy: -347.872 Base-Backbone interact. energy: -0.848 local terms energy: -369.240712 where: bonds (distance) C4'-P energy: -66.814 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -102.973 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1439.116295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.116295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.516295 (E_RNA) where: Base-Base interactions energy: -785.494 where: short stacking energy: -292.833 Base-Backbone interact. energy: 1.597 local terms energy: -372.618835 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -81.816 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -102.474 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1142.907595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.907595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.307595 (E_RNA) where: Base-Base interactions energy: -578.000 where: short stacking energy: -249.750 Base-Backbone interact. energy: -0.920 local terms energy: -353.387372 where: bonds (distance) C4'-P energy: -82.882 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -53.702 tors. eta vs tors. theta energy: -71.844 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1237.450729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.450729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.250729 (E_RNA) where: Base-Base interactions energy: -651.551 where: short stacking energy: -249.132 Base-Backbone interact. energy: 3.331 local terms energy: -339.030665 where: bonds (distance) C4'-P energy: -74.439 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -85.198 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -62.827 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1926.095393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.095393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.095393 (E_RNA) where: Base-Base interactions energy: -1113.299 where: short stacking energy: -441.069 Base-Backbone interact. energy: -1.351 local terms energy: -487.445653 where: bonds (distance) C4'-P energy: -79.363 bonds (distance) P-C4' energy: -87.155 flat angles C4'-P-C4' energy: -108.763 flat angles P-C4'-P energy: -67.136 tors. eta vs tors. theta energy: -145.028 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1840.061735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.061735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.661735 (E_RNA) where: Base-Base interactions energy: -1071.203 where: short stacking energy: -420.195 Base-Backbone interact. energy: -2.317 local terms energy: -464.141857 where: bonds (distance) C4'-P energy: -82.950 bonds (distance) P-C4' energy: -85.182 flat angles C4'-P-C4' energy: -104.079 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -134.481 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1790.340478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.340478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.540478 (E_RNA) where: Base-Base interactions energy: -1056.915 where: short stacking energy: -430.012 Base-Backbone interact. energy: -1.803 local terms energy: -432.822305 where: bonds (distance) C4'-P energy: -69.430 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -91.967 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -127.274 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: 67 Temperature: 1.050000 Total energy: -1745.872243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.872243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.472243 (E_RNA) where: Base-Base interactions energy: -1012.172 where: short stacking energy: -404.167 Base-Backbone interact. energy: -2.111 local terms energy: -429.189152 where: bonds (distance) C4'-P energy: -71.255 bonds (distance) P-C4' energy: -74.640 flat angles C4'-P-C4' energy: -94.700 flat angles P-C4'-P energy: -62.145 tors. eta vs tors. theta energy: -126.449 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1590.980619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.980619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.780619 (E_RNA) where: Base-Base interactions energy: -905.442 where: short stacking energy: -347.733 Base-Backbone interact. energy: -0.346 local terms energy: -380.992825 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -86.222 flat angles C4'-P-C4' energy: -72.475 flat angles P-C4'-P energy: -62.323 tors. eta vs tors. theta energy: -96.094 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1553.878361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.878361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.878361 (E_RNA) where: Base-Base interactions energy: -852.174 where: short stacking energy: -350.173 Base-Backbone interact. energy: -2.444 local terms energy: -411.260359 where: bonds (distance) C4'-P energy: -75.570 bonds (distance) P-C4' energy: -77.838 flat angles C4'-P-C4' energy: -93.909 flat angles P-C4'-P energy: -63.887 tors. eta vs tors. theta energy: -100.057 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: 67 Temperature: 1.200000 Total energy: -1519.711531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.711531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.111531 (E_RNA) where: Base-Base interactions energy: -849.129 where: short stacking energy: -309.801 Base-Backbone interact. energy: -2.694 local terms energy: -367.288191 where: bonds (distance) C4'-P energy: -75.952 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -53.537 tors. eta vs tors. theta energy: -96.585 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1467.176718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.176718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.776718 (E_RNA) where: Base-Base interactions energy: -788.465 where: short stacking energy: -300.503 Base-Backbone interact. energy: -1.166 local terms energy: -366.145512 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -79.144 flat angles C4'-P-C4' energy: -81.490 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -104.466 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1146.010880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.010880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.010880 (E_RNA) where: Base-Base interactions energy: -592.843 where: short stacking energy: -254.672 Base-Backbone interact. energy: -1.037 local terms energy: -336.130086 where: bonds (distance) C4'-P energy: -65.729 bonds (distance) P-C4' energy: -75.401 flat angles C4'-P-C4' energy: -81.811 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -66.528 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1254.381599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.381599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.381599 (E_RNA) where: Base-Base interactions energy: -692.263 where: short stacking energy: -286.155 Base-Backbone interact. energy: -1.773 local terms energy: -317.344779 where: bonds (distance) C4'-P energy: -64.433 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -69.731 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -70.231 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1925.269848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.269848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.469848 (E_RNA) where: Base-Base interactions energy: -1108.819 where: short stacking energy: -457.086 Base-Backbone interact. energy: -2.062 local terms energy: -497.588901 where: bonds (distance) C4'-P energy: -76.909 bonds (distance) P-C4' energy: -97.029 flat angles C4'-P-C4' energy: -105.340 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -142.460 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1841.871484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.871484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.071484 (E_RNA) where: Base-Base interactions energy: -1078.779 where: short stacking energy: -453.545 Base-Backbone interact. energy: -2.694 local terms energy: -452.598370 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -76.114 flat angles C4'-P-C4' energy: -99.452 flat angles P-C4'-P energy: -52.156 tors. eta vs tors. theta energy: -137.436 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1765.940735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.940735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.940735 (E_RNA) where: Base-Base interactions energy: -1003.016 where: short stacking energy: -393.663 Base-Backbone interact. energy: 2.907 local terms energy: -459.832626 where: bonds (distance) C4'-P energy: -76.514 bonds (distance) P-C4' energy: -94.112 flat angles C4'-P-C4' energy: -96.428 flat angles P-C4'-P energy: -65.868 tors. eta vs tors. theta energy: -126.911 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1708.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.267686 (E_RNA) where: Base-Base interactions energy: -996.453 where: short stacking energy: -391.626 Base-Backbone interact. energy: 2.192 local terms energy: -421.006698 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -83.628 flat angles C4'-P-C4' energy: -85.884 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -121.367 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: 68 Temperature: 1.100000 Total energy: -1584.917302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.917302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.917302 (E_RNA) where: Base-Base interactions energy: -881.159 where: short stacking energy: -340.885 Base-Backbone interact. energy: -2.267 local terms energy: -413.490398 where: bonds (distance) C4'-P energy: -82.512 bonds (distance) P-C4' energy: -81.675 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -60.665 tors. eta vs tors. theta energy: -95.815 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: 68 Temperature: 1.150000 Total energy: -1564.346412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.346412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.546412 (E_RNA) where: Base-Base interactions energy: -868.557 where: short stacking energy: -343.526 Base-Backbone interact. energy: -2.898 local terms energy: -394.090660 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -95.955 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: 68 Temperature: 1.200000 Total energy: -1515.977309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.977309 (E_RNA) where: Base-Base interactions energy: -820.005 where: short stacking energy: -325.565 Base-Backbone interact. energy: -2.504 local terms energy: -387.468296 where: bonds (distance) C4'-P energy: -76.290 bonds (distance) P-C4' energy: -83.360 flat angles C4'-P-C4' energy: -78.697 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -97.288 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1471.230844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.230844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.630844 (E_RNA) where: Base-Base interactions energy: -812.229 where: short stacking energy: -307.270 Base-Backbone interact. energy: 4.665 local terms energy: -363.066993 where: bonds (distance) C4'-P energy: -65.564 bonds (distance) P-C4' energy: -70.075 flat angles C4'-P-C4' energy: -82.866 flat angles P-C4'-P energy: -55.013 tors. eta vs tors. theta energy: -89.550 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: 68 Temperature: 1.300000 Total energy: -1282.265707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.065707 (E_RNA) where: Base-Base interactions energy: -672.064 where: short stacking energy: -258.280 Base-Backbone interact. energy: -1.267 local terms energy: -358.734328 where: bonds (distance) C4'-P energy: -78.526 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -82.035 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -66.788 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: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1123.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.442666 (E_RNA) where: Base-Base interactions energy: -601.336 where: short stacking energy: -242.110 Base-Backbone interact. energy: -1.449 local terms energy: -304.657164 where: bonds (distance) C4'-P energy: -70.080 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -77.370 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -63.972 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1930.675064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.675064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.475064 (E_RNA) where: Base-Base interactions energy: -1107.142 where: short stacking energy: -441.985 Base-Backbone interact. energy: -3.025 local terms energy: -498.308204 where: bonds (distance) C4'-P energy: -83.881 bonds (distance) P-C4' energy: -86.874 flat angles C4'-P-C4' energy: -110.610 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -141.608 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1852.749876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.749876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.749876 (E_RNA) where: Base-Base interactions energy: -1081.786 where: short stacking energy: -440.513 Base-Backbone interact. energy: -0.932 local terms energy: -464.032066 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -85.612 flat angles C4'-P-C4' energy: -96.643 flat angles P-C4'-P energy: -63.785 tors. eta vs tors. theta energy: -139.535 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1786.950167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.950167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.550167 (E_RNA) where: Base-Base interactions energy: -1043.385 where: short stacking energy: -403.902 Base-Backbone interact. energy: 2.187 local terms energy: -443.352680 where: bonds (distance) C4'-P energy: -75.473 bonds (distance) P-C4' energy: -86.122 flat angles C4'-P-C4' energy: -92.792 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -126.794 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: 69 Temperature: 1.050000 Total energy: -1740.014376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.014376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.414376 (E_RNA) where: Base-Base interactions energy: -1016.976 where: short stacking energy: -417.101 Base-Backbone interact. energy: -1.297 local terms energy: -421.141491 where: bonds (distance) C4'-P energy: -74.243 bonds (distance) P-C4' energy: -80.726 flat angles C4'-P-C4' energy: -85.964 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -119.870 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1567.197558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.197558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.597558 (E_RNA) where: Base-Base interactions energy: -882.742 where: short stacking energy: -356.882 Base-Backbone interact. energy: -1.800 local terms energy: -400.056057 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -78.251 flat angles P-C4'-P energy: -57.053 tors. eta vs tors. theta energy: -105.583 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: 69 Temperature: 1.150000 Total energy: -1591.247057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.247057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.247057 (E_RNA) where: Base-Base interactions energy: -901.515 where: short stacking energy: -335.298 Base-Backbone interact. energy: -2.576 local terms energy: -408.156269 where: bonds (distance) C4'-P energy: -78.742 bonds (distance) P-C4' energy: -82.329 flat angles C4'-P-C4' energy: -92.959 flat angles P-C4'-P energy: -48.538 tors. eta vs tors. theta energy: -105.587 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: 69 Temperature: 1.200000 Total energy: -1578.153057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.153057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.553057 (E_RNA) where: Base-Base interactions energy: -864.240 where: short stacking energy: -356.837 Base-Backbone interact. energy: -0.665 local terms energy: -421.647314 where: bonds (distance) C4'-P energy: -72.158 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -95.031 flat angles P-C4'-P energy: -66.052 tors. eta vs tors. theta energy: -111.523 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: 69 Temperature: 1.250000 Total energy: -1497.592315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.592315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.992315 (E_RNA) where: Base-Base interactions energy: -827.959 where: short stacking energy: -301.766 Base-Backbone interact. energy: -0.973 local terms energy: -368.060181 where: bonds (distance) C4'-P energy: -70.381 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -85.646 flat angles P-C4'-P energy: -55.773 tors. eta vs tors. theta energy: -86.393 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: 69 Temperature: 1.300000 Total energy: -1331.333971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.333971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.333971 (E_RNA) where: Base-Base interactions energy: -738.735 where: short stacking energy: -289.503 Base-Backbone interact. energy: -3.056 local terms energy: -337.542664 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -62.362 flat angles C4'-P-C4' energy: -78.101 flat angles P-C4'-P energy: -57.976 tors. eta vs tors. theta energy: -72.471 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1088.744404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.744404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.944404 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -232.968 Base-Backbone interact. energy: -2.999 local terms energy: -308.607309 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -76.518 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -56.019 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1923.192571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.192571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.392571 (E_RNA) where: Base-Base interactions energy: -1095.022 where: short stacking energy: -441.064 Base-Backbone interact. energy: -4.439 local terms energy: -506.931967 where: bonds (distance) C4'-P energy: -89.939 bonds (distance) P-C4' energy: -96.510 flat angles C4'-P-C4' energy: -109.004 flat angles P-C4'-P energy: -69.720 tors. eta vs tors. theta energy: -141.759 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1846.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.503868 (E_RNA) where: Base-Base interactions energy: -1078.863 where: short stacking energy: -428.067 Base-Backbone interact. energy: -2.133 local terms energy: -463.507579 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -86.783 flat angles C4'-P-C4' energy: -107.914 flat angles P-C4'-P energy: -59.037 tors. eta vs tors. theta energy: -137.527 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: 70 Temperature: 1.000000 Total energy: -1796.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.842057 (E_RNA) where: Base-Base interactions energy: -1038.054 where: short stacking energy: -400.451 Base-Backbone interact. energy: -3.993 local terms energy: -444.795089 where: bonds (distance) C4'-P energy: -76.983 bonds (distance) P-C4' energy: -94.342 flat angles C4'-P-C4' energy: -89.388 flat angles P-C4'-P energy: -57.971 tors. eta vs tors. theta energy: -126.111 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1703.277501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.277501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.677501 (E_RNA) where: Base-Base interactions energy: -972.657 where: short stacking energy: -384.906 Base-Backbone interact. energy: -4.506 local terms energy: -434.514696 where: bonds (distance) C4'-P energy: -80.397 bonds (distance) P-C4' energy: -85.890 flat angles C4'-P-C4' energy: -91.548 flat angles P-C4'-P energy: -54.386 tors. eta vs tors. theta energy: -122.293 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: 70 Temperature: 1.100000 Total energy: -1623.625324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.625324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.425324 (E_RNA) where: Base-Base interactions energy: -901.132 where: short stacking energy: -357.271 Base-Backbone interact. energy: 2.415 local terms energy: -420.707845 where: bonds (distance) C4'-P energy: -75.888 bonds (distance) P-C4' energy: -74.872 flat angles C4'-P-C4' energy: -104.753 flat angles P-C4'-P energy: -58.320 tors. eta vs tors. theta energy: -106.874 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1577.143009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.143009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.543009 (E_RNA) where: Base-Base interactions energy: -868.858 where: short stacking energy: -360.102 Base-Backbone interact. energy: -1.236 local terms energy: -415.449053 where: bonds (distance) C4'-P energy: -80.052 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -83.472 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -105.393 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: 70 Temperature: 1.200000 Total energy: -1571.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.262163 (E_RNA) where: Base-Base interactions energy: -857.056 where: short stacking energy: -338.939 Base-Backbone interact. energy: -2.270 local terms energy: -403.936409 where: bonds (distance) C4'-P energy: -66.106 bonds (distance) P-C4' energy: -86.685 flat angles C4'-P-C4' energy: -82.847 flat angles P-C4'-P energy: -63.256 tors. eta vs tors. theta energy: -105.042 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1477.135318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.135318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.735318 (E_RNA) where: Base-Base interactions energy: -812.347 where: short stacking energy: -339.115 Base-Backbone interact. energy: 3.983 local terms energy: -384.370481 where: bonds (distance) C4'-P energy: -74.549 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -53.177 tors. eta vs tors. theta energy: -101.549 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: 70 Temperature: 1.300000 Total energy: -1352.783352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.783352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.383352 (E_RNA) where: Base-Base interactions energy: -735.157 where: short stacking energy: -301.198 Base-Backbone interact. energy: -0.264 local terms energy: -359.962199 where: bonds (distance) C4'-P energy: -81.783 bonds (distance) P-C4' energy: -59.810 flat angles C4'-P-C4' energy: -84.304 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -84.249 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1104.074943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.074943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.074943 (E_RNA) where: Base-Base interactions energy: -582.727 where: short stacking energy: -220.353 Base-Backbone interact. energy: -0.271 local terms energy: -305.077279 where: bonds (distance) C4'-P energy: -72.104 bonds (distance) P-C4' energy: -63.186 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -54.600 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1940.059277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.059277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.459277 (E_RNA) where: Base-Base interactions energy: -1126.523 where: short stacking energy: -459.225 Base-Backbone interact. energy: -4.038 local terms energy: -490.898345 where: bonds (distance) C4'-P energy: -75.891 bonds (distance) P-C4' energy: -96.506 flat angles C4'-P-C4' energy: -105.502 flat angles P-C4'-P energy: -64.874 tors. eta vs tors. theta energy: -148.125 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1857.758025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.758025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.558025 (E_RNA) where: Base-Base interactions energy: -1070.077 where: short stacking energy: -428.707 Base-Backbone interact. energy: -0.163 local terms energy: -483.317663 where: bonds (distance) C4'-P energy: -93.730 bonds (distance) P-C4' energy: -89.885 flat angles C4'-P-C4' energy: -102.238 flat angles P-C4'-P energy: -60.882 tors. eta vs tors. theta energy: -136.583 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: 71 Temperature: 1.000000 Total energy: -1805.173179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.173179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.773179 (E_RNA) where: Base-Base interactions energy: -1043.001 where: short stacking energy: -420.875 Base-Backbone interact. energy: -0.972 local terms energy: -467.799493 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -89.872 flat angles C4'-P-C4' energy: -96.852 flat angles P-C4'-P energy: -65.516 tors. eta vs tors. theta energy: -128.959 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1706.086319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.086319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.486319 (E_RNA) where: Base-Base interactions energy: -990.603 where: short stacking energy: -398.917 Base-Backbone interact. energy: -1.016 local terms energy: -422.867365 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -79.884 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -117.018 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: 71 Temperature: 1.100000 Total energy: -1620.553054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.553054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.753054 (E_RNA) where: Base-Base interactions energy: -941.395 where: short stacking energy: -371.826 Base-Backbone interact. energy: -0.672 local terms energy: -379.686243 where: bonds (distance) C4'-P energy: -75.595 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -71.429 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -111.245 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: 71 Temperature: 1.150000 Total energy: -1589.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.617619 (E_RNA) where: Base-Base interactions energy: -872.940 where: short stacking energy: -341.657 Base-Backbone interact. energy: -0.533 local terms energy: -401.144643 where: bonds (distance) C4'-P energy: -72.963 bonds (distance) P-C4' energy: -78.448 flat angles C4'-P-C4' energy: -88.312 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -102.931 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1538.515514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.515514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.315514 (E_RNA) where: Base-Base interactions energy: -838.127 where: short stacking energy: -330.199 Base-Backbone interact. energy: -1.449 local terms energy: -403.738898 where: bonds (distance) C4'-P energy: -67.194 bonds (distance) P-C4' energy: -91.505 flat angles C4'-P-C4' energy: -97.268 flat angles P-C4'-P energy: -52.724 tors. eta vs tors. theta energy: -95.047 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1465.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.002223 (E_RNA) where: Base-Base interactions energy: -805.911 where: short stacking energy: -318.855 Base-Backbone interact. energy: -1.644 local terms energy: -366.447125 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -92.277 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: 71 Temperature: 1.300000 Total energy: -1344.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.961995 (E_RNA) where: Base-Base interactions energy: -738.020 where: short stacking energy: -304.389 Base-Backbone interact. energy: 2.830 local terms energy: -344.772745 where: bonds (distance) C4'-P energy: -66.875 bonds (distance) P-C4' energy: -66.053 flat angles C4'-P-C4' energy: -74.324 flat angles P-C4'-P energy: -58.802 tors. eta vs tors. theta energy: -78.720 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: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1144.404773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.404773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.604773 (E_RNA) where: Base-Base interactions energy: -615.894 where: short stacking energy: -243.891 Base-Backbone interact. energy: 2.887 local terms energy: -313.597668 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -80.798 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -55.189 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1934.509161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.509161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.309161 (E_RNA) where: Base-Base interactions energy: -1107.138 where: short stacking energy: -435.256 Base-Backbone interact. energy: -3.191 local terms energy: -501.979768 where: bonds (distance) C4'-P energy: -93.998 bonds (distance) P-C4' energy: -98.491 flat angles C4'-P-C4' energy: -99.621 flat angles P-C4'-P energy: -70.842 tors. eta vs tors. theta energy: -139.028 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1862.149291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.149291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.549291 (E_RNA) where: Base-Base interactions energy: -1101.872 where: short stacking energy: -455.957 Base-Backbone interact. energy: 1.477 local terms energy: -470.154821 where: bonds (distance) C4'-P energy: -75.019 bonds (distance) P-C4' energy: -89.916 flat angles C4'-P-C4' energy: -103.058 flat angles P-C4'-P energy: -59.682 tors. eta vs tors. theta energy: -142.480 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: 72 Temperature: 1.000000 Total energy: -1787.486654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.486654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.086654 (E_RNA) where: Base-Base interactions energy: -1046.476 where: short stacking energy: -406.403 Base-Backbone interact. energy: 3.122 local terms energy: -441.733315 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -90.792 flat angles C4'-P-C4' energy: -98.148 flat angles P-C4'-P energy: -49.029 tors. eta vs tors. theta energy: -127.348 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: 72 Temperature: 1.050000 Total energy: -1702.695681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.695681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.095681 (E_RNA) where: Base-Base interactions energy: -1002.611 where: short stacking energy: -380.785 Base-Backbone interact. energy: -0.943 local terms energy: -416.541398 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -81.646 flat angles C4'-P-C4' energy: -81.380 flat angles P-C4'-P energy: -55.158 tors. eta vs tors. theta energy: -116.888 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: 72 Temperature: 1.100000 Total energy: -1610.877839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.877839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.677839 (E_RNA) where: Base-Base interactions energy: -911.173 where: short stacking energy: -346.675 Base-Backbone interact. energy: 0.306 local terms energy: -404.810590 where: bonds (distance) C4'-P energy: -68.265 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -87.072 flat angles P-C4'-P energy: -56.597 tors. eta vs tors. theta energy: -109.566 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: 72 Temperature: 1.150000 Total energy: -1615.411445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.411445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.811445 (E_RNA) where: Base-Base interactions energy: -922.510 where: short stacking energy: -361.483 Base-Backbone interact. energy: -0.410 local terms energy: -382.890782 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -77.677 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -112.830 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1544.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.631355 (E_RNA) where: Base-Base interactions energy: -837.528 where: short stacking energy: -328.667 Base-Backbone interact. energy: 1.132 local terms energy: -416.235256 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -78.987 flat angles C4'-P-C4' energy: -87.530 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -110.515 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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1487.880484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.880484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.080484 (E_RNA) where: Base-Base interactions energy: -817.866 where: short stacking energy: -343.805 Base-Backbone interact. energy: 3.657 local terms energy: -365.871255 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -78.079 flat angles C4'-P-C4' energy: -89.062 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -107.776 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1341.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.841160 (E_RNA) where: Base-Base interactions energy: -741.385 where: short stacking energy: -271.992 Base-Backbone interact. energy: -1.396 local terms energy: -330.060310 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -72.174 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -77.050 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: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1109.377185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.377185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.377185 (E_RNA) where: Base-Base interactions energy: -597.153 where: short stacking energy: -225.217 Base-Backbone interact. energy: -1.789 local terms energy: -294.435039 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -73.698 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -49.930 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1921.509384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.509384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.709384 (E_RNA) where: Base-Base interactions energy: -1093.349 where: short stacking energy: -443.628 Base-Backbone interact. energy: -2.898 local terms energy: -508.462722 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -99.518 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -68.551 tors. eta vs tors. theta energy: -140.804 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: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1871.347537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.347537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.147537 (E_RNA) where: Base-Base interactions energy: -1089.695 where: short stacking energy: -446.510 Base-Backbone interact. energy: 3.087 local terms energy: -480.540053 where: bonds (distance) C4'-P energy: -87.841 bonds (distance) P-C4' energy: -80.890 flat angles C4'-P-C4' energy: -99.939 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -137.546 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: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1760.843674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.843674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.843674 (E_RNA) where: Base-Base interactions energy: -1006.482 where: short stacking energy: -402.127 Base-Backbone interact. energy: -0.646 local terms energy: -456.715651 where: bonds (distance) C4'-P energy: -73.312 bonds (distance) P-C4' energy: -90.928 flat angles C4'-P-C4' energy: -102.756 flat angles P-C4'-P energy: -63.488 tors. eta vs tors. theta energy: -126.232 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: 73 Temperature: 1.050000 Total energy: -1709.839466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.839466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.439466 (E_RNA) where: Base-Base interactions energy: -962.508 where: short stacking energy: -402.853 Base-Backbone interact. energy: 2.010 local terms energy: -455.941620 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -89.601 flat angles C4'-P-C4' energy: -80.388 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -121.841 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: 73 Temperature: 1.100000 Total energy: -1626.842305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.842305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.442305 (E_RNA) where: Base-Base interactions energy: -937.313 where: short stacking energy: -352.902 Base-Backbone interact. energy: -1.447 local terms energy: -403.682908 where: bonds (distance) C4'-P energy: -82.001 bonds (distance) P-C4' energy: -75.920 flat angles C4'-P-C4' energy: -81.243 flat angles P-C4'-P energy: -54.502 tors. eta vs tors. theta energy: -110.018 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: 73 Temperature: 1.150000 Total energy: -1648.860965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.860965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.060965 (E_RNA) where: Base-Base interactions energy: -927.718 where: short stacking energy: -353.430 Base-Backbone interact. energy: 0.551 local terms energy: -413.893803 where: bonds (distance) C4'-P energy: -69.091 bonds (distance) P-C4' energy: -80.962 flat angles C4'-P-C4' energy: -86.162 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -125.698 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1512.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.472238 (E_RNA) where: Base-Base interactions energy: -827.020 where: short stacking energy: -319.962 Base-Backbone interact. energy: -0.341 local terms energy: -402.111232 where: bonds (distance) C4'-P energy: -75.621 bonds (distance) P-C4' energy: -79.548 flat angles C4'-P-C4' energy: -83.622 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -102.245 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1479.612788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.612788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.012788 (E_RNA) where: Base-Base interactions energy: -805.978 where: short stacking energy: -339.274 Base-Backbone interact. energy: 3.665 local terms energy: -367.700503 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -83.429 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -107.883 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: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1382.894118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.894118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.694118 (E_RNA) where: Base-Base interactions energy: -744.020 where: short stacking energy: -296.208 Base-Backbone interact. energy: -0.679 local terms energy: -351.995577 where: bonds (distance) C4'-P energy: -77.334 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -80.065 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -94.163 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: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1157.795786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.795786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.795786 (E_RNA) where: Base-Base interactions energy: -587.816 where: short stacking energy: -254.678 Base-Backbone interact. energy: 1.441 local terms energy: -355.420910 where: bonds (distance) C4'-P energy: -75.881 bonds (distance) P-C4' energy: -76.098 flat angles C4'-P-C4' energy: -82.548 flat angles P-C4'-P energy: -52.084 tors. eta vs tors. theta energy: -68.810 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1913.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.423237 (E_RNA) where: Base-Base interactions energy: -1100.940 where: short stacking energy: -439.358 Base-Backbone interact. energy: -3.562 local terms energy: -486.920939 where: bonds (distance) C4'-P energy: -86.093 bonds (distance) P-C4' energy: -84.112 flat angles C4'-P-C4' energy: -103.514 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -139.817 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1837.950749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.950749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.950749 (E_RNA) where: Base-Base interactions energy: -1070.405 where: short stacking energy: -435.853 Base-Backbone interact. energy: -0.691 local terms energy: -451.854344 where: bonds (distance) C4'-P energy: -78.415 bonds (distance) P-C4' energy: -89.799 flat angles C4'-P-C4' energy: -100.947 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -134.530 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: 74 Temperature: 1.000000 Total energy: -1711.210871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.210871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.610871 (E_RNA) where: Base-Base interactions energy: -993.062 where: short stacking energy: -385.273 Base-Backbone interact. energy: -2.346 local terms energy: -406.202805 where: bonds (distance) C4'-P energy: -67.442 bonds (distance) P-C4' energy: -85.626 flat angles C4'-P-C4' energy: -89.271 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -110.387 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1671.136119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.136119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.536119 (E_RNA) where: Base-Base interactions energy: -935.678 where: short stacking energy: -362.802 Base-Backbone interact. energy: 0.237 local terms energy: -453.095150 where: bonds (distance) C4'-P energy: -93.688 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -90.652 flat angles P-C4'-P energy: -68.034 tors. eta vs tors. theta energy: -118.506 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: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1680.619218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.619218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.619218 (E_RNA) where: Base-Base interactions energy: -940.319 where: short stacking energy: -352.591 Base-Backbone interact. energy: -2.357 local terms energy: -413.943186 where: bonds (distance) C4'-P energy: -80.616 bonds (distance) P-C4' energy: -83.451 flat angles C4'-P-C4' energy: -80.937 flat angles P-C4'-P energy: -59.072 tors. eta vs tors. theta energy: -109.867 Dist. restrs. and SS energy: -324.000 (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: 74 Temperature: 1.150000 Total energy: -1576.372714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.572714 (E_RNA) where: Base-Base interactions energy: -889.913 where: short stacking energy: -340.469 Base-Backbone interact. energy: 0.464 local terms energy: -397.123803 where: bonds (distance) C4'-P energy: -68.829 bonds (distance) P-C4' energy: -77.736 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -54.422 tors. eta vs tors. theta energy: -106.370 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1509.143929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.143929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.743929 (E_RNA) where: Base-Base interactions energy: -839.285 where: short stacking energy: -326.178 Base-Backbone interact. energy: 1.855 local terms energy: -396.313314 where: bonds (distance) C4'-P energy: -78.851 bonds (distance) P-C4' energy: -66.154 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -105.084 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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1474.525771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.725771 (E_RNA) where: Base-Base interactions energy: -818.698 where: short stacking energy: -340.847 Base-Backbone interact. energy: 0.652 local terms energy: -348.680066 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -69.521 flat angles C4'-P-C4' energy: -74.639 flat angles P-C4'-P energy: -49.775 tors. eta vs tors. theta energy: -91.267 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1414.898535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.898535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.898535 (E_RNA) where: Base-Base interactions energy: -769.501 where: short stacking energy: -294.380 Base-Backbone interact. energy: -1.003 local terms energy: -356.394536 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -93.829 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1160.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.168072 (E_RNA) where: Base-Base interactions energy: -624.256 where: short stacking energy: -234.690 Base-Backbone interact. energy: -0.896 local terms energy: -307.015394 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -75.234 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -60.265 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1926.178954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.178954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.778954 (E_RNA) where: Base-Base interactions energy: -1098.636 where: short stacking energy: -437.475 Base-Backbone interact. energy: -2.067 local terms energy: -505.076443 where: bonds (distance) C4'-P energy: -96.183 bonds (distance) P-C4' energy: -94.429 flat angles C4'-P-C4' energy: -96.968 flat angles P-C4'-P energy: -72.364 tors. eta vs tors. theta energy: -145.133 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1846.961366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.961366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.561366 (E_RNA) where: Base-Base interactions energy: -1067.334 where: short stacking energy: -441.284 Base-Backbone interact. energy: 3.652 local terms energy: -480.879342 where: bonds (distance) C4'-P energy: -93.627 bonds (distance) P-C4' energy: -85.376 flat angles C4'-P-C4' energy: -99.565 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -138.970 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1712.459462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.459462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.659462 (E_RNA) where: Base-Base interactions energy: -985.255 where: short stacking energy: -382.361 Base-Backbone interact. energy: -2.061 local terms energy: -435.343441 where: bonds (distance) C4'-P energy: -69.789 bonds (distance) P-C4' energy: -92.525 flat angles C4'-P-C4' energy: -92.264 flat angles P-C4'-P energy: -65.194 tors. eta vs tors. theta energy: -115.571 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: 75 Temperature: 1.050000 Total energy: -1704.894544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.894544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.094544 (E_RNA) where: Base-Base interactions energy: -966.271 where: short stacking energy: -390.524 Base-Backbone interact. energy: 0.386 local terms energy: -449.209103 where: bonds (distance) C4'-P energy: -80.427 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -91.768 flat angles P-C4'-P energy: -63.175 tors. eta vs tors. theta energy: -130.576 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: 75 Temperature: 1.100000 Total energy: -1645.042569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.042569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.442569 (E_RNA) where: Base-Base interactions energy: -950.841 where: short stacking energy: -369.590 Base-Backbone interact. energy: 0.039 local terms energy: -402.640317 where: bonds (distance) C4'-P energy: -76.600 bonds (distance) P-C4' energy: -71.893 flat angles C4'-P-C4' energy: -92.260 flat angles P-C4'-P energy: -53.398 tors. eta vs tors. theta energy: -108.489 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: 75 Temperature: 1.150000 Total energy: -1592.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.208894 (E_RNA) where: Base-Base interactions energy: -891.447 where: short stacking energy: -350.276 Base-Backbone interact. energy: -2.628 local terms energy: -403.133309 where: bonds (distance) C4'-P energy: -82.009 bonds (distance) P-C4' energy: -85.259 flat angles C4'-P-C4' energy: -83.758 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -107.210 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1543.228795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.228795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.628795 (E_RNA) where: Base-Base interactions energy: -846.424 where: short stacking energy: -357.470 Base-Backbone interact. energy: -1.437 local terms energy: -403.766901 where: bonds (distance) C4'-P energy: -75.289 bonds (distance) P-C4' energy: -78.948 flat angles C4'-P-C4' energy: -88.290 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -105.494 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1434.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.261331 (E_RNA) where: Base-Base interactions energy: -781.522 where: short stacking energy: -309.608 Base-Backbone interact. energy: 0.721 local terms energy: -365.460456 where: bonds (distance) C4'-P energy: -61.875 bonds (distance) P-C4' energy: -74.372 flat angles C4'-P-C4' energy: -88.760 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -99.609 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1396.640487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.640487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.640487 (E_RNA) where: Base-Base interactions energy: -772.430 where: short stacking energy: -308.354 Base-Backbone interact. energy: 2.861 local terms energy: -348.071291 where: bonds (distance) C4'-P energy: -64.753 bonds (distance) P-C4' energy: -78.877 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -83.631 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: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1152.038979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.038979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.838979 (E_RNA) where: Base-Base interactions energy: -638.810 where: short stacking energy: -267.282 Base-Backbone interact. energy: -2.456 local terms energy: -296.572870 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -65.036 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -43.960 tors. eta vs tors. theta energy: -67.566 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1929.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.171616 (E_RNA) where: Base-Base interactions energy: -1098.516 where: short stacking energy: -438.446 Base-Backbone interact. energy: 0.820 local terms energy: -511.476297 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -98.455 flat angles C4'-P-C4' energy: -106.252 flat angles P-C4'-P energy: -72.282 tors. eta vs tors. theta energy: -147.742 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1846.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.728079 (E_RNA) where: Base-Base interactions energy: -1060.114 where: short stacking energy: -445.836 Base-Backbone interact. energy: 5.550 local terms energy: -489.163648 where: bonds (distance) C4'-P energy: -87.449 bonds (distance) P-C4' energy: -91.060 flat angles C4'-P-C4' energy: -99.987 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -139.655 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: 76 Temperature: 1.000000 Total energy: -1719.279252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.279252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.079252 (E_RNA) where: Base-Base interactions energy: -990.387 where: short stacking energy: -379.922 Base-Backbone interact. energy: -1.042 local terms energy: -423.650853 where: bonds (distance) C4'-P energy: -83.139 bonds (distance) P-C4' energy: -77.051 flat angles C4'-P-C4' energy: -87.673 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -113.916 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: 76 Temperature: 1.050000 Total energy: -1729.598830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.598830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.398830 (E_RNA) where: Base-Base interactions energy: -966.148 where: short stacking energy: -389.710 Base-Backbone interact. energy: -1.591 local terms energy: -439.659964 where: bonds (distance) C4'-P energy: -77.680 bonds (distance) P-C4' energy: -88.481 flat angles C4'-P-C4' energy: -88.397 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -120.378 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1654.491252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.491252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.091252 (E_RNA) where: Base-Base interactions energy: -933.406 where: short stacking energy: -377.882 Base-Backbone interact. energy: -1.828 local terms energy: -443.857429 where: bonds (distance) C4'-P energy: -91.629 bonds (distance) P-C4' energy: -85.703 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -57.473 tors. eta vs tors. theta energy: -118.679 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: 76 Temperature: 1.150000 Total energy: -1606.774584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.774584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.374584 (E_RNA) where: Base-Base interactions energy: -894.912 where: short stacking energy: -361.758 Base-Backbone interact. energy: 0.426 local terms energy: -418.888502 where: bonds (distance) C4'-P energy: -77.735 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -101.763 flat angles P-C4'-P energy: -52.324 tors. eta vs tors. theta energy: -112.390 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: 76 Temperature: 1.200000 Total energy: -1520.967590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.567590 (E_RNA) where: Base-Base interactions energy: -804.843 where: short stacking energy: -330.277 Base-Backbone interact. energy: 3.650 local terms energy: -408.374341 where: bonds (distance) C4'-P energy: -85.066 bonds (distance) P-C4' energy: -71.792 flat angles C4'-P-C4' energy: -88.814 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -99.149 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1449.763068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.763068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.363068 (E_RNA) where: Base-Base interactions energy: -790.874 where: short stacking energy: -316.049 Base-Backbone interact. energy: 4.345 local terms energy: -378.834336 where: bonds (distance) C4'-P energy: -78.856 bonds (distance) P-C4' energy: -84.009 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -44.035 tors. eta vs tors. theta energy: -99.711 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: 76 Temperature: 1.300000 Total energy: -1348.457361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.457361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.257361 (E_RNA) where: Base-Base interactions energy: -725.905 where: short stacking energy: -297.108 Base-Backbone interact. energy: 0.864 local terms energy: -337.216507 where: bonds (distance) C4'-P energy: -70.451 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -51.413 tors. eta vs tors. theta energy: -89.561 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1121.079018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.079018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.679018 (E_RNA) where: Base-Base interactions energy: -607.719 where: short stacking energy: -238.850 Base-Backbone interact. energy: -0.969 local terms energy: -308.990963 where: bonds (distance) C4'-P energy: -62.058 bonds (distance) P-C4' energy: -68.548 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -61.663 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1930.868543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.868543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.468543 (E_RNA) where: Base-Base interactions energy: -1107.749 where: short stacking energy: -450.359 Base-Backbone interact. energy: 1.348 local terms energy: -495.067793 where: bonds (distance) C4'-P energy: -83.656 bonds (distance) P-C4' energy: -89.343 flat angles C4'-P-C4' energy: -104.919 flat angles P-C4'-P energy: -65.510 tors. eta vs tors. theta energy: -151.640 Dist. restrs. and SS energy: -329.400 (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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1828.817890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.817890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.817890 (E_RNA) where: Base-Base interactions energy: -1060.567 where: short stacking energy: -427.249 Base-Backbone interact. energy: -0.930 local terms energy: -470.320835 where: bonds (distance) C4'-P energy: -91.227 bonds (distance) P-C4' energy: -83.569 flat angles C4'-P-C4' energy: -99.359 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -137.888 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1726.641536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.641536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.041536 (E_RNA) where: Base-Base interactions energy: -989.330 where: short stacking energy: -390.143 Base-Backbone interact. energy: -1.433 local terms energy: -435.278826 where: bonds (distance) C4'-P energy: -70.133 bonds (distance) P-C4' energy: -87.537 flat angles C4'-P-C4' energy: -96.516 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -122.417 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: 77 Temperature: 1.050000 Total energy: -1703.364800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.364800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.564800 (E_RNA) where: Base-Base interactions energy: -947.308 where: short stacking energy: -364.797 Base-Backbone interact. energy: -1.127 local terms energy: -429.129596 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -75.725 flat angles C4'-P-C4' energy: -86.351 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -117.465 Dist. restrs. and SS energy: -325.800 (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: 77 Temperature: 1.100000 Total energy: -1674.820526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.820526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.220526 (E_RNA) where: Base-Base interactions energy: -947.530 where: short stacking energy: -394.073 Base-Backbone interact. energy: 1.202 local terms energy: -445.892135 where: bonds (distance) C4'-P energy: -85.244 bonds (distance) P-C4' energy: -83.044 flat angles C4'-P-C4' energy: -96.406 flat angles P-C4'-P energy: -58.177 tors. eta vs tors. theta energy: -123.022 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: 77 Temperature: 1.150000 Total energy: -1592.279370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.279370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.879370 (E_RNA) where: Base-Base interactions energy: -904.108 where: short stacking energy: -366.993 Base-Backbone interact. energy: -0.016 local terms energy: -412.756024 where: bonds (distance) C4'-P energy: -76.836 bonds (distance) P-C4' energy: -70.790 flat angles C4'-P-C4' energy: -96.771 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -106.179 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: 77 Temperature: 1.200000 Total energy: -1542.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.537293 (E_RNA) where: Base-Base interactions energy: -822.150 where: short stacking energy: -345.460 Base-Backbone interact. energy: 0.675 local terms energy: -419.062919 where: bonds (distance) C4'-P energy: -73.377 bonds (distance) P-C4' energy: -87.882 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -65.225 tors. eta vs tors. theta energy: -108.250 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1510.218857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.218857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.818857 (E_RNA) where: Base-Base interactions energy: -837.209 where: short stacking energy: -311.214 Base-Backbone interact. energy: -0.363 local terms energy: -379.246054 where: bonds (distance) C4'-P energy: -76.515 bonds (distance) P-C4' energy: -68.448 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -95.396 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: 77 Temperature: 1.300000 Total energy: -1414.239878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.239878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.039878 (E_RNA) where: Base-Base interactions energy: -783.545 where: short stacking energy: -296.953 Base-Backbone interact. energy: 0.668 local terms energy: -345.162538 where: bonds (distance) C4'-P energy: -80.722 bonds (distance) P-C4' energy: -79.603 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -78.009 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1116.115157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.115157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.915157 (E_RNA) where: Base-Base interactions energy: -588.934 where: short stacking energy: -225.517 Base-Backbone interact. energy: 3.019 local terms energy: -316.000626 where: bonds (distance) C4'-P energy: -77.889 bonds (distance) P-C4' energy: -67.926 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -49.831 tors. eta vs tors. theta energy: -46.302 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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1924.612706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.612706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.812706 (E_RNA) where: Base-Base interactions energy: -1112.721 where: short stacking energy: -461.517 Base-Backbone interact. energy: 0.948 local terms energy: -496.040349 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -84.473 flat angles C4'-P-C4' energy: -102.388 flat angles P-C4'-P energy: -75.400 tors. eta vs tors. theta energy: -148.209 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: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1845.226359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.226359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.426359 (E_RNA) where: Base-Base interactions energy: -1078.757 where: short stacking energy: -438.538 Base-Backbone interact. energy: 1.315 local terms energy: -468.984876 where: bonds (distance) C4'-P energy: -84.547 bonds (distance) P-C4' energy: -81.887 flat angles C4'-P-C4' energy: -93.638 flat angles P-C4'-P energy: -72.902 tors. eta vs tors. theta energy: -136.010 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: 78 Temperature: 1.000000 Total energy: -1763.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.495537 (E_RNA) where: Base-Base interactions energy: -975.745 where: short stacking energy: -383.058 Base-Backbone interact. energy: -1.293 local terms energy: -464.457593 where: bonds (distance) C4'-P energy: -82.720 bonds (distance) P-C4' energy: -92.153 flat angles C4'-P-C4' energy: -97.758 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -123.380 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: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1699.745499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.745499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.145499 (E_RNA) where: Base-Base interactions energy: -960.948 where: short stacking energy: -371.417 Base-Backbone interact. energy: 0.684 local terms energy: -438.881624 where: bonds (distance) C4'-P energy: -81.900 bonds (distance) P-C4' energy: -96.309 flat angles C4'-P-C4' energy: -97.386 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -111.880 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1677.498042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.498042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.698042 (E_RNA) where: Base-Base interactions energy: -974.608 where: short stacking energy: -374.129 Base-Backbone interact. energy: 2.814 local terms energy: -415.903559 where: bonds (distance) C4'-P energy: -76.390 bonds (distance) P-C4' energy: -90.213 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -109.056 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1615.316418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.316418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.316418 (E_RNA) where: Base-Base interactions energy: -922.568 where: short stacking energy: -358.106 Base-Backbone interact. energy: 1.255 local terms energy: -406.002824 where: bonds (distance) C4'-P energy: -84.028 bonds (distance) P-C4' energy: -72.971 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -57.952 tors. eta vs tors. theta energy: -103.459 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: 78 Temperature: 1.200000 Total energy: -1547.906072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.906072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.306072 (E_RNA) where: Base-Base interactions energy: -834.255 where: short stacking energy: -313.002 Base-Backbone interact. energy: 1.784 local terms energy: -405.835559 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -76.872 flat angles C4'-P-C4' energy: -86.628 flat angles P-C4'-P energy: -71.910 tors. eta vs tors. theta energy: -100.134 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1466.312563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.312563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.512563 (E_RNA) where: Base-Base interactions energy: -785.400 where: short stacking energy: -303.661 Base-Backbone interact. energy: -0.220 local terms energy: -381.892771 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -82.693 flat angles C4'-P-C4' energy: -86.441 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -94.975 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: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1454.773715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.773715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.573715 (E_RNA) where: Base-Base interactions energy: -794.452 where: short stacking energy: -329.642 Base-Backbone interact. energy: 0.300 local terms energy: -365.421902 where: bonds (distance) C4'-P energy: -68.307 bonds (distance) P-C4' energy: -78.787 flat angles C4'-P-C4' energy: -78.188 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -92.536 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: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1069.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.416292 (E_RNA) where: Base-Base interactions energy: -557.110 where: short stacking energy: -218.059 Base-Backbone interact. energy: 7.323 local terms energy: -310.629231 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -72.534 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -46.540 tors. eta vs tors. theta energy: -49.521 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1927.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.434948 (E_RNA) where: Base-Base interactions energy: -1124.595 where: short stacking energy: -454.935 Base-Backbone interact. energy: 0.783 local terms energy: -497.622210 where: bonds (distance) C4'-P energy: -91.336 bonds (distance) P-C4' energy: -94.984 flat angles C4'-P-C4' energy: -100.529 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -147.405 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: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1868.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.848977 (E_RNA) where: Base-Base interactions energy: -1087.077 where: short stacking energy: -437.958 Base-Backbone interact. energy: -1.723 local terms energy: -484.048631 where: bonds (distance) C4'-P energy: -94.498 bonds (distance) P-C4' energy: -82.891 flat angles C4'-P-C4' energy: -106.400 flat angles P-C4'-P energy: -62.748 tors. eta vs tors. theta energy: -137.511 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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1786.112549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.112549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.912549 (E_RNA) where: Base-Base interactions energy: -1031.647 where: short stacking energy: -426.761 Base-Backbone interact. energy: -0.482 local terms energy: -458.783982 where: bonds (distance) C4'-P energy: -74.636 bonds (distance) P-C4' energy: -77.277 flat angles C4'-P-C4' energy: -102.518 flat angles P-C4'-P energy: -70.502 tors. eta vs tors. theta energy: -133.851 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: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1718.885181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.885181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.085181 (E_RNA) where: Base-Base interactions energy: -978.639 where: short stacking energy: -384.181 Base-Backbone interact. energy: -1.582 local terms energy: -439.863719 where: bonds (distance) C4'-P energy: -86.408 bonds (distance) P-C4' energy: -95.611 flat angles C4'-P-C4' energy: -89.514 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -116.417 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1658.636899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.636899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.436899 (E_RNA) where: Base-Base interactions energy: -958.873 where: short stacking energy: -363.231 Base-Backbone interact. energy: -3.861 local terms energy: -409.703322 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -83.605 flat angles C4'-P-C4' energy: -88.204 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -115.116 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: 79 Temperature: 1.150000 Total energy: -1573.655622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.655622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.255622 (E_RNA) where: Base-Base interactions energy: -848.007 where: short stacking energy: -351.959 Base-Backbone interact. energy: -3.614 local terms energy: -410.634386 where: bonds (distance) C4'-P energy: -78.784 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -50.326 tors. eta vs tors. theta energy: -110.152 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1544.074365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.074365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.274365 (E_RNA) where: Base-Base interactions energy: -872.641 where: short stacking energy: -333.996 Base-Backbone interact. energy: 0.982 local terms energy: -382.615154 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -76.319 flat angles C4'-P-C4' energy: -80.610 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -103.151 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1465.373947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.373947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.573947 (E_RNA) where: Base-Base interactions energy: -804.132 where: short stacking energy: -288.822 Base-Backbone interact. energy: 0.095 local terms energy: -362.536803 where: bonds (distance) C4'-P energy: -69.393 bonds (distance) P-C4' energy: -70.811 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -88.271 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1433.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.821353 (E_RNA) where: Base-Base interactions energy: -760.278 where: short stacking energy: -286.284 Base-Backbone interact. energy: -2.206 local terms energy: -361.337430 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -92.355 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: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1042.229814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.229814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.029814 (E_RNA) where: Base-Base interactions energy: -553.267 where: short stacking energy: -218.783 Base-Backbone interact. energy: 3.964 local terms energy: -287.726888 where: bonds (distance) C4'-P energy: -63.519 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -45.650 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1899.218636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.218636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.418636 (E_RNA) where: Base-Base interactions energy: -1084.785 where: short stacking energy: -430.633 Base-Backbone interact. energy: 3.959 local terms energy: -501.592248 where: bonds (distance) C4'-P energy: -94.250 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -102.916 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -145.901 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1847.456989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.456989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.856989 (E_RNA) where: Base-Base interactions energy: -1082.736 where: short stacking energy: -439.799 Base-Backbone interact. energy: -2.779 local terms energy: -461.342066 where: bonds (distance) C4'-P energy: -88.296 bonds (distance) P-C4' energy: -84.117 flat angles C4'-P-C4' energy: -92.101 flat angles P-C4'-P energy: -62.812 tors. eta vs tors. theta energy: -134.016 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: 80 Temperature: 1.000000 Total energy: -1788.927196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.927196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.327196 (E_RNA) where: Base-Base interactions energy: -1013.325 where: short stacking energy: -410.520 Base-Backbone interact. energy: -0.908 local terms energy: -474.093766 where: bonds (distance) C4'-P energy: -80.733 bonds (distance) P-C4' energy: -82.167 flat angles C4'-P-C4' energy: -103.579 flat angles P-C4'-P energy: -76.153 tors. eta vs tors. theta energy: -131.462 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: 80 Temperature: 1.050000 Total energy: -1711.459742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.459742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.859742 (E_RNA) where: Base-Base interactions energy: -994.297 where: short stacking energy: -397.655 Base-Backbone interact. energy: 1.068 local terms energy: -426.630608 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -94.286 flat angles P-C4'-P energy: -55.049 tors. eta vs tors. theta energy: -124.854 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: 80 Temperature: 1.100000 Total energy: -1675.361451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.361451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.761451 (E_RNA) where: Base-Base interactions energy: -977.127 where: short stacking energy: -398.227 Base-Backbone interact. energy: 0.879 local terms energy: -416.514194 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -69.104 flat angles C4'-P-C4' energy: -92.454 flat angles P-C4'-P energy: -66.840 tors. eta vs tors. theta energy: -115.984 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: 80 Temperature: 1.150000 Total energy: -1621.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.157574 (E_RNA) where: Base-Base interactions energy: -889.180 where: short stacking energy: -363.981 Base-Backbone interact. energy: 1.149 local terms energy: -417.126742 where: bonds (distance) C4'-P energy: -80.479 bonds (distance) P-C4' energy: -74.524 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -112.329 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1554.901895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.901895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.301895 (E_RNA) where: Base-Base interactions energy: -878.250 where: short stacking energy: -332.854 Base-Backbone interact. energy: 0.431 local terms energy: -385.482811 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -80.086 flat angles C4'-P-C4' energy: -86.246 flat angles P-C4'-P energy: -57.111 tors. eta vs tors. theta energy: -101.698 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: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1483.843044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.843044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.243044 (E_RNA) where: Base-Base interactions energy: -814.025 where: short stacking energy: -331.435 Base-Backbone interact. energy: 0.146 local terms energy: -369.363676 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -74.552 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -100.307 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: 80 Temperature: 1.300000 Total energy: -1483.101127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.101127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.701127 (E_RNA) where: Base-Base interactions energy: -796.765 where: short stacking energy: -321.257 Base-Backbone interact. energy: -0.116 local terms energy: -383.820230 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -57.237 flat angles C4'-P-C4' energy: -79.597 flat angles P-C4'-P energy: -58.547 tors. eta vs tors. theta energy: -102.061 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: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1062.413696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.413696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.613696 (E_RNA) where: Base-Base interactions energy: -573.815 where: short stacking energy: -220.581 Base-Backbone interact. energy: -0.422 local terms energy: -297.376655 where: bonds (distance) C4'-P energy: -57.214 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -82.853 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -44.133 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1910.621864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.621864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.621864 (E_RNA) where: Base-Base interactions energy: -1103.391 where: short stacking energy: -455.315 Base-Backbone interact. energy: -2.446 local terms energy: -480.784740 where: bonds (distance) C4'-P energy: -87.394 bonds (distance) P-C4' energy: -85.612 flat angles C4'-P-C4' energy: -95.942 flat angles P-C4'-P energy: -68.125 tors. eta vs tors. theta energy: -143.713 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1847.718673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.718673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.318673 (E_RNA) where: Base-Base interactions energy: -1088.388 where: short stacking energy: -448.351 Base-Backbone interact. energy: 3.240 local terms energy: -469.170505 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -85.042 flat angles C4'-P-C4' energy: -100.877 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -137.433 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1778.936392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.936392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.336392 (E_RNA) where: Base-Base interactions energy: -1016.845 where: short stacking energy: -399.047 Base-Backbone interact. energy: -2.510 local terms energy: -449.981636 where: bonds (distance) C4'-P energy: -84.612 bonds (distance) P-C4' energy: -83.113 flat angles C4'-P-C4' energy: -92.309 flat angles P-C4'-P energy: -66.134 tors. eta vs tors. theta energy: -123.814 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: 81 Temperature: 1.050000 Total energy: -1711.503177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.503177 (E_RNA) where: Base-Base interactions energy: -973.888 where: short stacking energy: -384.213 Base-Backbone interact. energy: -1.201 local terms energy: -448.413893 where: bonds (distance) C4'-P energy: -87.888 bonds (distance) P-C4' energy: -83.541 flat angles C4'-P-C4' energy: -98.398 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -115.363 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1664.923231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.923231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.523231 (E_RNA) where: Base-Base interactions energy: -971.509 where: short stacking energy: -388.402 Base-Backbone interact. energy: -1.927 local terms energy: -407.087627 where: bonds (distance) C4'-P energy: -73.692 bonds (distance) P-C4' energy: -81.064 flat angles C4'-P-C4' energy: -88.711 flat angles P-C4'-P energy: -44.569 tors. eta vs tors. theta energy: -119.051 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: 81 Temperature: 1.150000 Total energy: -1592.935904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.935904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.935904 (E_RNA) where: Base-Base interactions energy: -886.237 where: short stacking energy: -345.899 Base-Backbone interact. energy: -0.540 local terms energy: -391.158909 where: bonds (distance) C4'-P energy: -76.953 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -49.179 tors. eta vs tors. theta energy: -106.746 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1540.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.139456 (E_RNA) where: Base-Base interactions energy: -863.695 where: short stacking energy: -340.909 Base-Backbone interact. energy: 3.015 local terms energy: -382.459238 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -92.411 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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1478.690869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.690869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.090869 (E_RNA) where: Base-Base interactions energy: -821.684 where: short stacking energy: -305.677 Base-Backbone interact. energy: -1.606 local terms energy: -363.801342 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -71.539 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -98.256 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: 81 Temperature: 1.300000 Total energy: -1464.081743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.081743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.681743 (E_RNA) where: Base-Base interactions energy: -792.787 where: short stacking energy: -307.744 Base-Backbone interact. energy: 0.159 local terms energy: -369.053270 where: bonds (distance) C4'-P energy: -63.353 bonds (distance) P-C4' energy: -72.928 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -100.150 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1075.047000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.047000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.847000 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -223.275 Base-Backbone interact. energy: 5.444 local terms energy: -302.498297 where: bonds (distance) C4'-P energy: -76.709 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -54.447 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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1935.012505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.012505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.412505 (E_RNA) where: Base-Base interactions energy: -1118.687 where: short stacking energy: -462.675 Base-Backbone interact. energy: -1.325 local terms energy: -496.401158 where: bonds (distance) C4'-P energy: -94.571 bonds (distance) P-C4' energy: -89.060 flat angles C4'-P-C4' energy: -105.773 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -149.526 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1855.346404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.346404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.746404 (E_RNA) where: Base-Base interactions energy: -1073.559 where: short stacking energy: -449.969 Base-Backbone interact. energy: 0.030 local terms energy: -472.217816 where: bonds (distance) C4'-P energy: -80.421 bonds (distance) P-C4' energy: -83.358 flat angles C4'-P-C4' energy: -99.912 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -147.306 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: 82 Temperature: 1.000000 Total energy: -1780.220386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.220386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.420386 (E_RNA) where: Base-Base interactions energy: -1016.651 where: short stacking energy: -394.144 Base-Backbone interact. energy: 1.450 local terms energy: -448.219178 where: bonds (distance) C4'-P energy: -87.269 bonds (distance) P-C4' energy: -74.177 flat angles C4'-P-C4' energy: -97.596 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -129.821 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1715.622523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.622523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.622523 (E_RNA) where: Base-Base interactions energy: -1010.256 where: short stacking energy: -383.970 Base-Backbone interact. energy: -0.415 local terms energy: -407.951347 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -74.690 flat angles C4'-P-C4' energy: -90.012 flat angles P-C4'-P energy: -61.041 tors. eta vs tors. theta energy: -110.303 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: 82 Temperature: 1.100000 Total energy: -1614.979179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.979179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.179179 (E_RNA) where: Base-Base interactions energy: -879.897 where: short stacking energy: -360.655 Base-Backbone interact. energy: -0.315 local terms energy: -408.967046 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -78.954 flat angles C4'-P-C4' energy: -75.307 flat angles P-C4'-P energy: -63.683 tors. eta vs tors. theta energy: -103.256 Dist. restrs. and SS energy: -325.800 (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: 82 Temperature: 1.150000 Total energy: -1641.817014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.817014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.817014 (E_RNA) where: Base-Base interactions energy: -960.901 where: short stacking energy: -369.646 Base-Backbone interact. energy: 1.271 local terms energy: -394.187673 where: bonds (distance) C4'-P energy: -70.000 bonds (distance) P-C4' energy: -73.451 flat angles C4'-P-C4' energy: -78.562 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -111.105 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: 82 Temperature: 1.200000 Total energy: -1531.323835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.323835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.923835 (E_RNA) where: Base-Base interactions energy: -853.845 where: short stacking energy: -333.727 Base-Backbone interact. energy: -1.391 local terms energy: -382.688017 where: bonds (distance) C4'-P energy: -80.792 bonds (distance) P-C4' energy: -71.955 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -53.442 tors. eta vs tors. theta energy: -90.243 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: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1480.689207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.489207 (E_RNA) where: Base-Base interactions energy: -814.162 where: short stacking energy: -322.681 Base-Backbone interact. energy: -2.147 local terms energy: -360.180697 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -68.728 flat angles C4'-P-C4' energy: -74.238 flat angles P-C4'-P energy: -58.415 tors. eta vs tors. theta energy: -84.107 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: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1439.788315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.788315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.788315 (E_RNA) where: Base-Base interactions energy: -775.192 where: short stacking energy: -326.051 Base-Backbone interact. energy: -0.761 local terms energy: -366.835590 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -94.257 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -96.311 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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1036.546989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.546989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.946989 (E_RNA) where: Base-Base interactions energy: -549.912 where: short stacking energy: -237.009 Base-Backbone interact. energy: 5.958 local terms energy: -308.992251 where: bonds (distance) C4'-P energy: -71.101 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -79.559 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -41.310 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1906.491060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.491060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.891060 (E_RNA) where: Base-Base interactions energy: -1084.509 where: short stacking energy: -433.429 Base-Backbone interact. energy: -1.502 local terms energy: -501.880792 where: bonds (distance) C4'-P energy: -79.659 bonds (distance) P-C4' energy: -84.863 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -145.342 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1864.398710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.398710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.798710 (E_RNA) where: Base-Base interactions energy: -1082.350 where: short stacking energy: -456.640 Base-Backbone interact. energy: 0.220 local terms energy: -481.668478 where: bonds (distance) C4'-P energy: -87.261 bonds (distance) P-C4' energy: -83.057 flat angles C4'-P-C4' energy: -103.895 flat angles P-C4'-P energy: -63.608 tors. eta vs tors. theta energy: -143.847 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: 83 Temperature: 1.000000 Total energy: -1792.458970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.458970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.658970 (E_RNA) where: Base-Base interactions energy: -1032.666 where: short stacking energy: -413.310 Base-Backbone interact. energy: -1.557 local terms energy: -450.435160 where: bonds (distance) C4'-P energy: -88.158 bonds (distance) P-C4' energy: -83.006 flat angles C4'-P-C4' energy: -92.594 flat angles P-C4'-P energy: -57.854 tors. eta vs tors. theta energy: -128.823 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: 83 Temperature: 1.050000 Total energy: -1654.686730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.686730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.286730 (E_RNA) where: Base-Base interactions energy: -913.725 where: short stacking energy: -381.381 Base-Backbone interact. energy: 0.086 local terms energy: -429.647879 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -77.535 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -68.301 tors. eta vs tors. theta energy: -116.936 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1657.701669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.701669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.501669 (E_RNA) where: Base-Base interactions energy: -939.269 where: short stacking energy: -355.214 Base-Backbone interact. energy: 0.828 local terms energy: -433.060775 where: bonds (distance) C4'-P energy: -87.095 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -91.555 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -103.495 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1640.046206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.046206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.046206 (E_RNA) where: Base-Base interactions energy: -929.656 where: short stacking energy: -368.674 Base-Backbone interact. energy: 0.009 local terms energy: -404.398849 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -85.331 flat angles P-C4'-P energy: -55.792 tors. eta vs tors. theta energy: -115.221 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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1550.265940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.265940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.465940 (E_RNA) where: Base-Base interactions energy: -876.636 where: short stacking energy: -330.857 Base-Backbone interact. energy: -1.848 local terms energy: -390.982299 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -64.620 tors. eta vs tors. theta energy: -105.395 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: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1454.180212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.180212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.780212 (E_RNA) where: Base-Base interactions energy: -789.767 where: short stacking energy: -298.231 Base-Backbone interact. energy: -3.044 local terms energy: -376.969558 where: bonds (distance) C4'-P energy: -81.778 bonds (distance) P-C4' energy: -76.591 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -94.210 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1409.824070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.824070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.424070 (E_RNA) where: Base-Base interactions energy: -775.712 where: short stacking energy: -316.147 Base-Backbone interact. energy: -1.503 local terms energy: -348.208694 where: bonds (distance) C4'-P energy: -78.608 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -72.670 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -87.915 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -956.910919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.910919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.110919 (E_RNA) where: Base-Base interactions energy: -506.490 where: short stacking energy: -208.535 Base-Backbone interact. energy: 2.144 local terms energy: -288.764385 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -37.341 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: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1911.537864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.537864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.337864 (E_RNA) where: Base-Base interactions energy: -1100.537 where: short stacking energy: -448.240 Base-Backbone interact. energy: -2.711 local terms energy: -495.089769 where: bonds (distance) C4'-P energy: -93.406 bonds (distance) P-C4' energy: -91.929 flat angles C4'-P-C4' energy: -101.732 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -145.024 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1868.461437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.461437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.661437 (E_RNA) where: Base-Base interactions energy: -1093.327 where: short stacking energy: -445.334 Base-Backbone interact. energy: -1.938 local terms energy: -465.397167 where: bonds (distance) C4'-P energy: -88.417 bonds (distance) P-C4' energy: -78.810 flat angles C4'-P-C4' energy: -101.846 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -133.526 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1778.973219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.973219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.773219 (E_RNA) where: Base-Base interactions energy: -1034.587 where: short stacking energy: -413.606 Base-Backbone interact. energy: -2.255 local terms energy: -428.931266 where: bonds (distance) C4'-P energy: -73.370 bonds (distance) P-C4' energy: -81.234 flat angles C4'-P-C4' energy: -91.685 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -133.324 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: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1663.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.468431 (E_RNA) where: Base-Base interactions energy: -922.410 where: short stacking energy: -363.654 Base-Backbone interact. energy: -1.280 local terms energy: -424.778159 where: bonds (distance) C4'-P energy: -84.041 bonds (distance) P-C4' energy: -75.309 flat angles C4'-P-C4' energy: -83.065 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -117.454 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: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1674.133869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.133869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.333869 (E_RNA) where: Base-Base interactions energy: -937.138 where: short stacking energy: -368.315 Base-Backbone interact. energy: -0.518 local terms energy: -428.678167 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -80.714 flat angles C4'-P-C4' energy: -88.844 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -108.780 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1687.669008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.669008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.469008 (E_RNA) where: Base-Base interactions energy: -952.834 where: short stacking energy: -354.532 Base-Backbone interact. energy: -0.986 local terms energy: -420.649069 where: bonds (distance) C4'-P energy: -71.848 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -116.426 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: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1498.253897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.253897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.253897 (E_RNA) where: Base-Base interactions energy: -834.902 where: short stacking energy: -340.493 Base-Backbone interact. energy: 5.024 local terms energy: -389.375959 where: bonds (distance) C4'-P energy: -70.114 bonds (distance) P-C4' energy: -80.596 flat angles C4'-P-C4' energy: -80.663 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -96.754 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1472.608699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.608699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.408699 (E_RNA) where: Base-Base interactions energy: -802.957 where: short stacking energy: -311.002 Base-Backbone interact. energy: 2.462 local terms energy: -394.913236 where: bonds (distance) C4'-P energy: -76.863 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -103.132 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: 84 Temperature: 1.300000 Total energy: -1385.132332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.132332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.532332 (E_RNA) where: Base-Base interactions energy: -736.161 where: short stacking energy: -303.449 Base-Backbone interact. energy: -1.417 local terms energy: -355.954464 where: bonds (distance) C4'-P energy: -70.299 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -86.863 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -92.309 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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1035.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.889676 (E_RNA) where: Base-Base interactions energy: -564.667 where: short stacking energy: -230.070 Base-Backbone interact. energy: -0.479 local terms energy: -288.742714 where: bonds (distance) C4'-P energy: -68.086 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -66.710 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -37.406 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1922.784139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.784139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.384139 (E_RNA) where: Base-Base interactions energy: -1115.271 where: short stacking energy: -454.930 Base-Backbone interact. energy: 1.963 local terms energy: -498.075731 where: bonds (distance) C4'-P energy: -92.377 bonds (distance) P-C4' energy: -89.689 flat angles C4'-P-C4' energy: -101.110 flat angles P-C4'-P energy: -69.961 tors. eta vs tors. theta energy: -144.940 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1860.638832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.638832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.038832 (E_RNA) where: Base-Base interactions energy: -1081.274 where: short stacking energy: -442.612 Base-Backbone interact. energy: -2.468 local terms energy: -476.296182 where: bonds (distance) C4'-P energy: -83.835 bonds (distance) P-C4' energy: -97.992 flat angles C4'-P-C4' energy: -96.926 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -136.664 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: 85 Temperature: 1.000000 Total energy: -1765.056767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.056767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.256767 (E_RNA) where: Base-Base interactions energy: -1020.987 where: short stacking energy: -397.699 Base-Backbone interact. energy: -2.379 local terms energy: -442.891220 where: bonds (distance) C4'-P energy: -82.196 bonds (distance) P-C4' energy: -86.212 flat angles C4'-P-C4' energy: -92.889 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -130.896 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: 85 Temperature: 1.050000 Total energy: -1724.133505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.133505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.933505 (E_RNA) where: Base-Base interactions energy: -995.924 where: short stacking energy: -385.969 Base-Backbone interact. energy: -1.311 local terms energy: -422.698305 where: bonds (distance) C4'-P energy: -70.995 bonds (distance) P-C4' energy: -72.140 flat angles C4'-P-C4' energy: -95.609 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -119.684 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: 85 Temperature: 1.100000 Total energy: -1674.591740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.591740 (E_RNA) where: Base-Base interactions energy: -928.612 where: short stacking energy: -362.005 Base-Backbone interact. energy: -0.552 local terms energy: -457.427536 where: bonds (distance) C4'-P energy: -83.179 bonds (distance) P-C4' energy: -89.289 flat angles C4'-P-C4' energy: -101.571 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -121.067 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1669.857055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.657055 (E_RNA) where: Base-Base interactions energy: -958.492 where: short stacking energy: -387.934 Base-Backbone interact. energy: -2.228 local terms energy: -404.937745 where: bonds (distance) C4'-P energy: -76.652 bonds (distance) P-C4' energy: -65.489 flat angles C4'-P-C4' energy: -85.372 flat angles P-C4'-P energy: -60.743 tors. eta vs tors. theta energy: -116.682 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1527.858684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.858684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.458684 (E_RNA) where: Base-Base interactions energy: -860.958 where: short stacking energy: -329.014 Base-Backbone interact. energy: -3.030 local terms energy: -361.470612 where: bonds (distance) C4'-P energy: -83.657 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -99.155 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: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1480.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.266636 (E_RNA) where: Base-Base interactions energy: -840.044 where: short stacking energy: -329.092 Base-Backbone interact. energy: 2.261 local terms energy: -365.484125 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -86.685 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -43.066 tors. eta vs tors. theta energy: -103.953 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: 85 Temperature: 1.300000 Total energy: -1450.002177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.002177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.202177 (E_RNA) where: Base-Base interactions energy: -788.103 where: short stacking energy: -301.002 Base-Backbone interact. energy: 2.272 local terms energy: -365.372030 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -68.152 flat angles C4'-P-C4' energy: -77.714 flat angles P-C4'-P energy: -61.581 tors. eta vs tors. theta energy: -91.911 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: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1034.493752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.493752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.893752 (E_RNA) where: Base-Base interactions energy: -560.434 where: short stacking energy: -231.292 Base-Backbone interact. energy: 1.746 local terms energy: -292.205875 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -70.757 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -42.795 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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1928.053914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.053914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.053914 (E_RNA) where: Base-Base interactions energy: -1114.814 where: short stacking energy: -455.646 Base-Backbone interact. energy: -1.039 local terms energy: -497.200763 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -94.562 flat angles C4'-P-C4' energy: -100.456 flat angles P-C4'-P energy: -75.690 tors. eta vs tors. theta energy: -147.758 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1870.692637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.692637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.892637 (E_RNA) where: Base-Base interactions energy: -1098.203 where: short stacking energy: -457.082 Base-Backbone interact. energy: 7.249 local terms energy: -480.938865 where: bonds (distance) C4'-P energy: -80.943 bonds (distance) P-C4' energy: -96.973 flat angles C4'-P-C4' energy: -102.343 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -141.351 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: 86 Temperature: 1.000000 Total energy: -1821.582709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.582709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.782709 (E_RNA) where: Base-Base interactions energy: -1073.729 where: short stacking energy: -411.719 Base-Backbone interact. energy: 9.759 local terms energy: -440.812536 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -84.256 flat angles C4'-P-C4' energy: -83.944 flat angles P-C4'-P energy: -67.721 tors. eta vs tors. theta energy: -124.279 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1716.945445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.945445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.345445 (E_RNA) where: Base-Base interactions energy: -1001.470 where: short stacking energy: -388.158 Base-Backbone interact. energy: -2.561 local terms energy: -394.314209 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -82.112 flat angles C4'-P-C4' energy: -88.058 flat angles P-C4'-P energy: -62.123 tors. eta vs tors. theta energy: -116.338 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1676.540933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.540933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.340933 (E_RNA) where: Base-Base interactions energy: -956.220 where: short stacking energy: -370.072 Base-Backbone interact. energy: -0.423 local terms energy: -424.697968 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -84.926 flat angles C4'-P-C4' energy: -98.934 flat angles P-C4'-P energy: -57.388 tors. eta vs tors. theta energy: -114.018 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1705.860907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.860907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.260907 (E_RNA) where: Base-Base interactions energy: -974.702 where: short stacking energy: -397.711 Base-Backbone interact. energy: 0.900 local terms energy: -431.459333 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -83.221 flat angles C4'-P-C4' energy: -93.573 flat angles P-C4'-P energy: -58.328 tors. eta vs tors. theta energy: -120.172 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1520.377270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.377270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.977270 (E_RNA) where: Base-Base interactions energy: -867.308 where: short stacking energy: -325.917 Base-Backbone interact. energy: -0.687 local terms energy: -367.982470 where: bonds (distance) C4'-P energy: -70.397 bonds (distance) P-C4' energy: -75.815 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -57.413 tors. eta vs tors. theta energy: -90.369 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1511.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.891454 (E_RNA) where: Base-Base interactions energy: -811.162 where: short stacking energy: -319.826 Base-Backbone interact. energy: -1.503 local terms energy: -409.225882 where: bonds (distance) C4'-P energy: -81.649 bonds (distance) P-C4' energy: -90.205 flat angles C4'-P-C4' energy: -93.584 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -104.898 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: 86 Temperature: 1.300000 Total energy: -1369.933805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.933805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.733805 (E_RNA) where: Base-Base interactions energy: -770.777 where: short stacking energy: -300.228 Base-Backbone interact. energy: -1.676 local terms energy: -311.280514 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -69.570 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1041.110015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.110015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.910015 (E_RNA) where: Base-Base interactions energy: -555.460 where: short stacking energy: -233.196 Base-Backbone interact. energy: -2.134 local terms energy: -296.315858 where: bonds (distance) C4'-P energy: -78.798 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -38.321 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1939.010707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.010707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.210707 (E_RNA) where: Base-Base interactions energy: -1144.886 where: short stacking energy: -463.977 Base-Backbone interact. energy: -1.959 local terms energy: -493.366259 where: bonds (distance) C4'-P energy: -78.483 bonds (distance) P-C4' energy: -83.574 flat angles C4'-P-C4' energy: -106.064 flat angles P-C4'-P energy: -77.444 tors. eta vs tors. theta energy: -147.800 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1863.214036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.214036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.414036 (E_RNA) where: Base-Base interactions energy: -1098.499 where: short stacking energy: -445.911 Base-Backbone interact. energy: 0.097 local terms energy: -466.011848 where: bonds (distance) C4'-P energy: -89.085 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -104.501 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -141.907 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: 87 Temperature: 1.000000 Total energy: -1816.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.463326 (E_RNA) where: Base-Base interactions energy: -1029.794 where: short stacking energy: -417.372 Base-Backbone interact. energy: 2.107 local terms energy: -466.776209 where: bonds (distance) C4'-P energy: -93.571 bonds (distance) P-C4' energy: -95.963 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -50.201 tors. eta vs tors. theta energy: -127.700 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1704.070701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.070701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.470701 (E_RNA) where: Base-Base interactions energy: -982.695 where: short stacking energy: -374.889 Base-Backbone interact. energy: 0.011 local terms energy: -438.786878 where: bonds (distance) C4'-P energy: -93.584 bonds (distance) P-C4' energy: -81.323 flat angles C4'-P-C4' energy: -91.691 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -114.744 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: 87 Temperature: 1.100000 Total energy: -1719.691095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.691095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.691095 (E_RNA) where: Base-Base interactions energy: -992.755 where: short stacking energy: -398.788 Base-Backbone interact. energy: -0.576 local terms energy: -411.359952 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -84.478 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -130.375 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1698.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.164908 (E_RNA) where: Base-Base interactions energy: -961.048 where: short stacking energy: -378.062 Base-Backbone interact. energy: -2.018 local terms energy: -429.098708 where: bonds (distance) C4'-P energy: -83.055 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -95.271 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -118.033 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: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1510.469571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.469571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.469571 (E_RNA) where: Base-Base interactions energy: -833.010 where: short stacking energy: -312.962 Base-Backbone interact. energy: 0.193 local terms energy: -389.651987 where: bonds (distance) C4'-P energy: -77.329 bonds (distance) P-C4' energy: -82.764 flat angles C4'-P-C4' energy: -81.900 flat angles P-C4'-P energy: -57.407 tors. eta vs tors. theta energy: -90.252 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1521.079844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.079844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.079844 (E_RNA) where: Base-Base interactions energy: -839.594 where: short stacking energy: -320.605 Base-Backbone interact. energy: -0.742 local terms energy: -410.743610 where: bonds (distance) C4'-P energy: -70.075 bonds (distance) P-C4' energy: -73.698 flat angles C4'-P-C4' energy: -93.925 flat angles P-C4'-P energy: -65.333 tors. eta vs tors. theta energy: -107.713 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: 87 Temperature: 1.300000 Total energy: -1385.996254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.996254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.596254 (E_RNA) where: Base-Base interactions energy: -717.071 where: short stacking energy: -288.405 Base-Backbone interact. energy: -0.650 local terms energy: -365.875513 where: bonds (distance) C4'-P energy: -68.885 bonds (distance) P-C4' energy: -95.494 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -73.240 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: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1004.909698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.909698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.709698 (E_RNA) where: Base-Base interactions energy: -511.672 where: short stacking energy: -207.731 Base-Backbone interact. energy: -1.723 local terms energy: -304.314386 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -82.660 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -39.274 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1937.725108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.725108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.525108 (E_RNA) where: Base-Base interactions energy: -1127.742 where: short stacking energy: -467.301 Base-Backbone interact. energy: -3.014 local terms energy: -502.769768 where: bonds (distance) C4'-P energy: -88.158 bonds (distance) P-C4' energy: -97.713 flat angles C4'-P-C4' energy: -103.818 flat angles P-C4'-P energy: -68.130 tors. eta vs tors. theta energy: -144.951 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1856.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.824126 (E_RNA) where: Base-Base interactions energy: -1083.751 where: short stacking energy: -450.526 Base-Backbone interact. energy: -2.036 local terms energy: -477.037342 where: bonds (distance) C4'-P energy: -86.780 bonds (distance) P-C4' energy: -93.279 flat angles C4'-P-C4' energy: -95.159 flat angles P-C4'-P energy: -59.131 tors. eta vs tors. theta energy: -142.689 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: 88 Temperature: 1.000000 Total energy: -1825.003442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.003442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.803442 (E_RNA) where: Base-Base interactions energy: -1019.287 where: short stacking energy: -433.063 Base-Backbone interact. energy: 0.301 local terms energy: -483.817802 where: bonds (distance) C4'-P energy: -94.192 bonds (distance) P-C4' energy: -89.130 flat angles C4'-P-C4' energy: -96.496 flat angles P-C4'-P energy: -68.226 tors. eta vs tors. theta energy: -135.774 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1737.726360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.726360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.126360 (E_RNA) where: Base-Base interactions energy: -998.417 where: short stacking energy: -411.642 Base-Backbone interact. energy: 1.891 local terms energy: -449.599636 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -91.684 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -122.887 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: 88 Temperature: 1.100000 Total energy: -1727.186237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.186237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.186237 (E_RNA) where: Base-Base interactions energy: -996.568 where: short stacking energy: -387.832 Base-Backbone interact. energy: 1.886 local terms energy: -426.504099 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -78.875 flat angles C4'-P-C4' energy: -88.398 flat angles P-C4'-P energy: -53.448 tors. eta vs tors. theta energy: -126.664 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1688.491278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.491278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.091278 (E_RNA) where: Base-Base interactions energy: -954.876 where: short stacking energy: -391.645 Base-Backbone interact. energy: -1.418 local terms energy: -411.797990 where: bonds (distance) C4'-P energy: -78.363 bonds (distance) P-C4' energy: -69.623 flat angles C4'-P-C4' energy: -93.247 flat angles P-C4'-P energy: -52.626 tors. eta vs tors. theta energy: -117.940 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: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1569.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.519603 (E_RNA) where: Base-Base interactions energy: -867.274 where: short stacking energy: -350.661 Base-Backbone interact. energy: -1.400 local terms energy: -405.845223 where: bonds (distance) C4'-P energy: -65.182 bonds (distance) P-C4' energy: -70.870 flat angles C4'-P-C4' energy: -89.601 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -118.255 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: 88 Temperature: 1.250000 Total energy: -1512.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.838333 (E_RNA) where: Base-Base interactions energy: -873.192 where: short stacking energy: -335.541 Base-Backbone interact. energy: 7.037 local terms energy: -361.682999 where: bonds (distance) C4'-P energy: -70.199 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -83.426 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -92.838 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: 88 Temperature: 1.300000 Total energy: -1389.039096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.039096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.439096 (E_RNA) where: Base-Base interactions energy: -736.093 where: short stacking energy: -299.412 Base-Backbone interact. energy: -0.142 local terms energy: -343.204507 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -73.407 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -47.026 tors. eta vs tors. theta energy: -91.100 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: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1021.310806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.310806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.110806 (E_RNA) where: Base-Base interactions energy: -526.254 where: short stacking energy: -219.080 Base-Backbone interact. energy: 0.696 local terms energy: -308.553608 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -86.318 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -37.272 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1919.619192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.619192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.019192 (E_RNA) where: Base-Base interactions energy: -1101.501 where: short stacking energy: -457.751 Base-Backbone interact. energy: -1.682 local terms energy: -497.835723 where: bonds (distance) C4'-P energy: -92.727 bonds (distance) P-C4' energy: -89.408 flat angles C4'-P-C4' energy: -101.087 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -147.262 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1876.500582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.500582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.500582 (E_RNA) where: Base-Base interactions energy: -1075.295 where: short stacking energy: -426.865 Base-Backbone interact. energy: 1.898 local terms energy: -497.103070 where: bonds (distance) C4'-P energy: -90.788 bonds (distance) P-C4' energy: -84.484 flat angles C4'-P-C4' energy: -103.817 flat angles P-C4'-P energy: -77.895 tors. eta vs tors. theta energy: -140.119 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: 89 Temperature: 1.000000 Total energy: -1832.117345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.117345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.517345 (E_RNA) where: Base-Base interactions energy: -1071.840 where: short stacking energy: -421.975 Base-Backbone interact. energy: 1.827 local terms energy: -452.504255 where: bonds (distance) C4'-P energy: -78.952 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -100.270 flat angles P-C4'-P energy: -62.453 tors. eta vs tors. theta energy: -130.526 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1730.885934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.885934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.285934 (E_RNA) where: Base-Base interactions energy: -994.862 where: short stacking energy: -392.862 Base-Backbone interact. energy: -1.162 local terms energy: -425.261754 where: bonds (distance) C4'-P energy: -75.383 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -87.481 flat angles P-C4'-P energy: -66.169 tors. eta vs tors. theta energy: -116.387 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: 89 Temperature: 1.100000 Total energy: -1699.296584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.296584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.896584 (E_RNA) where: Base-Base interactions energy: -990.596 where: short stacking energy: -401.375 Base-Backbone interact. energy: 0.341 local terms energy: -433.640998 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -87.041 flat angles C4'-P-C4' energy: -91.114 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -118.878 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1679.653321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.653321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.653321 (E_RNA) where: Base-Base interactions energy: -961.798 where: short stacking energy: -386.002 Base-Backbone interact. energy: -0.321 local terms energy: -411.534602 where: bonds (distance) C4'-P energy: -70.374 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -83.489 flat angles P-C4'-P energy: -68.723 tors. eta vs tors. theta energy: -116.220 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1568.219185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.219185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.219185 (E_RNA) where: Base-Base interactions energy: -879.683 where: short stacking energy: -345.306 Base-Backbone interact. energy: 1.326 local terms energy: -401.861980 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -75.398 flat angles C4'-P-C4' energy: -88.583 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -112.487 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1462.306843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.506843 (E_RNA) where: Base-Base interactions energy: -777.853 where: short stacking energy: -281.833 Base-Backbone interact. energy: -0.220 local terms energy: -376.433762 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -91.544 flat angles C4'-P-C4' energy: -77.483 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -84.266 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: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1482.496935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.496935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.896935 (E_RNA) where: Base-Base interactions energy: -816.761 where: short stacking energy: -313.395 Base-Backbone interact. energy: 2.656 local terms energy: -376.792185 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -73.015 flat angles C4'-P-C4' energy: -80.745 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -99.885 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1013.439739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.439739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.439739 (E_RNA) where: Base-Base interactions energy: -530.387 where: short stacking energy: -212.809 Base-Backbone interact. energy: 2.156 local terms energy: -296.209145 where: bonds (distance) C4'-P energy: -56.808 bonds (distance) P-C4' energy: -78.868 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -47.995 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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1914.875010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.875010 (E_RNA) where: Base-Base interactions energy: -1105.377 where: short stacking energy: -448.593 Base-Backbone interact. energy: -4.188 local terms energy: -499.309254 where: bonds (distance) C4'-P energy: -89.299 bonds (distance) P-C4' energy: -94.029 flat angles C4'-P-C4' energy: -98.715 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -147.894 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1870.122726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.122726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.522726 (E_RNA) where: Base-Base interactions energy: -1092.233 where: short stacking energy: -444.182 Base-Backbone interact. energy: -0.953 local terms energy: -476.336477 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -88.728 flat angles C4'-P-C4' energy: -107.168 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -134.369 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: 90 Temperature: 1.000000 Total energy: -1840.340203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.340203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.540203 (E_RNA) where: Base-Base interactions energy: -1056.449 where: short stacking energy: -430.246 Base-Backbone interact. energy: 2.579 local terms energy: -460.670983 where: bonds (distance) C4'-P energy: -87.560 bonds (distance) P-C4' energy: -82.054 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -73.834 tors. eta vs tors. theta energy: -127.594 Dist. restrs. and SS energy: -325.800 (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: 90 Temperature: 1.050000 Total energy: -1766.247996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.247996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.847996 (E_RNA) where: Base-Base interactions energy: -1018.210 where: short stacking energy: -407.801 Base-Backbone interact. energy: -1.752 local terms energy: -443.886493 where: bonds (distance) C4'-P energy: -81.360 bonds (distance) P-C4' energy: -82.175 flat angles C4'-P-C4' energy: -94.681 flat angles P-C4'-P energy: -59.372 tors. eta vs tors. theta energy: -126.299 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: 90 Temperature: 1.100000 Total energy: -1679.060991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.060991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.460991 (E_RNA) where: Base-Base interactions energy: -967.511 where: short stacking energy: -403.627 Base-Backbone interact. energy: -1.276 local terms energy: -418.674078 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -87.230 flat angles C4'-P-C4' energy: -82.632 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -127.364 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: 90 Temperature: 1.150000 Total energy: -1711.211924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.211924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.211924 (E_RNA) where: Base-Base interactions energy: -980.549 where: short stacking energy: -380.023 Base-Backbone interact. energy: -0.889 local terms energy: -423.774127 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -86.856 flat angles P-C4'-P energy: -63.344 tors. eta vs tors. theta energy: -125.633 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1564.549241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.549241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.349241 (E_RNA) where: Base-Base interactions energy: -871.063 where: short stacking energy: -333.888 Base-Backbone interact. energy: 1.032 local terms energy: -417.317560 where: bonds (distance) C4'-P energy: -80.492 bonds (distance) P-C4' energy: -78.125 flat angles C4'-P-C4' energy: -87.498 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -107.552 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: 90 Temperature: 1.250000 Total energy: -1480.432357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.432357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.232357 (E_RNA) where: Base-Base interactions energy: -813.845 where: short stacking energy: -300.906 Base-Backbone interact. energy: 0.089 local terms energy: -353.476969 where: bonds (distance) C4'-P energy: -74.918 bonds (distance) P-C4' energy: -65.003 flat angles C4'-P-C4' energy: -74.761 flat angles P-C4'-P energy: -52.018 tors. eta vs tors. theta energy: -86.777 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1445.981303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.981303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.581303 (E_RNA) where: Base-Base interactions energy: -810.312 where: short stacking energy: -303.518 Base-Backbone interact. energy: -2.727 local terms energy: -330.541773 where: bonds (distance) C4'-P energy: -70.414 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -93.599 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: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -995.274230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.274230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.074230 (E_RNA) where: Base-Base interactions energy: -524.821 where: short stacking energy: -223.633 Base-Backbone interact. energy: 2.325 local terms energy: -303.578367 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -60.275 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1926.177704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.177704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.777704 (E_RNA) where: Base-Base interactions energy: -1103.821 where: short stacking energy: -446.220 Base-Backbone interact. energy: 0.883 local terms energy: -502.839616 where: bonds (distance) C4'-P energy: -100.900 bonds (distance) P-C4' energy: -91.662 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -71.074 tors. eta vs tors. theta energy: -141.757 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1864.805708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.805708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.805708 (E_RNA) where: Base-Base interactions energy: -1107.792 where: short stacking energy: -443.114 Base-Backbone interact. energy: -0.341 local terms energy: -450.673195 where: bonds (distance) C4'-P energy: -70.787 bonds (distance) P-C4' energy: -80.052 flat angles C4'-P-C4' energy: -99.366 flat angles P-C4'-P energy: -63.506 tors. eta vs tors. theta energy: -136.963 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1845.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.676919 (E_RNA) where: Base-Base interactions energy: -1065.022 where: short stacking energy: -433.231 Base-Backbone interact. energy: 0.383 local terms energy: -482.038204 where: bonds (distance) C4'-P energy: -93.937 bonds (distance) P-C4' energy: -89.151 flat angles C4'-P-C4' energy: -98.310 flat angles P-C4'-P energy: -65.528 tors. eta vs tors. theta energy: -135.112 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: 91 Temperature: 1.050000 Total energy: -1785.083825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.083825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.083825 (E_RNA) where: Base-Base interactions energy: -1012.725 where: short stacking energy: -403.608 Base-Backbone interact. energy: -1.723 local terms energy: -446.636223 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -80.834 flat angles C4'-P-C4' energy: -94.559 flat angles P-C4'-P energy: -64.115 tors. eta vs tors. theta energy: -130.865 Dist. restrs. and SS energy: -324.000 (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: 91 Temperature: 1.100000 Total energy: -1686.742071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.742071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.542071 (E_RNA) where: Base-Base interactions energy: -959.576 where: short stacking energy: -375.839 Base-Backbone interact. energy: -0.203 local terms energy: -440.763202 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -83.323 flat angles C4'-P-C4' energy: -95.148 flat angles P-C4'-P energy: -55.612 tors. eta vs tors. theta energy: -123.440 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1698.208416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.208416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.008416 (E_RNA) where: Base-Base interactions energy: -941.996 where: short stacking energy: -387.593 Base-Backbone interact. energy: -1.039 local terms energy: -432.973212 where: bonds (distance) C4'-P energy: -65.992 bonds (distance) P-C4' energy: -87.131 flat angles C4'-P-C4' energy: -87.230 flat angles P-C4'-P energy: -67.443 tors. eta vs tors. theta energy: -125.178 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1562.956149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.956149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.556149 (E_RNA) where: Base-Base interactions energy: -864.095 where: short stacking energy: -358.083 Base-Backbone interact. energy: 0.840 local terms energy: -397.300718 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -75.964 flat angles C4'-P-C4' energy: -79.115 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -124.621 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1477.589847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.589847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.389847 (E_RNA) where: Base-Base interactions energy: -784.101 where: short stacking energy: -315.107 Base-Backbone interact. energy: -0.104 local terms energy: -380.185547 where: bonds (distance) C4'-P energy: -62.910 bonds (distance) P-C4' energy: -78.749 flat angles C4'-P-C4' energy: -81.535 flat angles P-C4'-P energy: -62.076 tors. eta vs tors. theta energy: -94.916 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1437.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.247811 (E_RNA) where: Base-Base interactions energy: -796.038 where: short stacking energy: -319.463 Base-Backbone interact. energy: 0.415 local terms energy: -346.625369 where: bonds (distance) C4'-P energy: -72.651 bonds (distance) P-C4' energy: -77.253 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -86.760 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: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1021.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.337725 (E_RNA) where: Base-Base interactions energy: -550.516 where: short stacking energy: -221.852 Base-Backbone interact. energy: 6.141 local terms energy: -285.962749 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -66.947 flat angles C4'-P-C4' energy: -67.311 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -48.479 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1931.279219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.279219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.079219 (E_RNA) where: Base-Base interactions energy: -1109.906 where: short stacking energy: -459.827 Base-Backbone interact. energy: -3.609 local terms energy: -504.563964 where: bonds (distance) C4'-P energy: -97.433 bonds (distance) P-C4' energy: -83.661 flat angles C4'-P-C4' energy: -99.074 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -149.635 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1855.805608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.805608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.605608 (E_RNA) where: Base-Base interactions energy: -1086.224 where: short stacking energy: -429.991 Base-Backbone interact. energy: -0.414 local terms energy: -455.967178 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -94.879 flat angles C4'-P-C4' energy: -93.221 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -126.472 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1829.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.600199 (E_RNA) where: Base-Base interactions energy: -1062.869 where: short stacking energy: -427.541 Base-Backbone interact. energy: 6.490 local terms energy: -460.221203 where: bonds (distance) C4'-P energy: -90.568 bonds (distance) P-C4' energy: -83.627 flat angles C4'-P-C4' energy: -90.059 flat angles P-C4'-P energy: -63.739 tors. eta vs tors. theta energy: -132.228 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1830.940367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.940367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.940367 (E_RNA) where: Base-Base interactions energy: -1059.191 where: short stacking energy: -436.083 Base-Backbone interact. energy: 0.534 local terms energy: -466.282463 where: bonds (distance) C4'-P energy: -82.099 bonds (distance) P-C4' energy: -81.200 flat angles C4'-P-C4' energy: -106.445 flat angles P-C4'-P energy: -59.148 tors. eta vs tors. theta energy: -137.391 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: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1771.086588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.086588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.086588 (E_RNA) where: Base-Base interactions energy: -1009.046 where: short stacking energy: -418.421 Base-Backbone interact. energy: -1.534 local terms energy: -436.507127 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -76.841 flat angles C4'-P-C4' energy: -84.588 flat angles P-C4'-P energy: -68.869 tors. eta vs tors. theta energy: -128.987 Dist. restrs. and SS energy: -324.000 (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: -1667.508099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.108099 (E_RNA) where: Base-Base interactions energy: -957.425 where: short stacking energy: -383.128 Base-Backbone interact. energy: 7.826 local terms energy: -415.508931 where: bonds (distance) C4'-P energy: -76.544 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -114.315 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1597.423420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.423420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.823420 (E_RNA) where: Base-Base interactions energy: -917.235 where: short stacking energy: -358.071 Base-Backbone interact. energy: 0.307 local terms energy: -388.895447 where: bonds (distance) C4'-P energy: -70.727 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -100.222 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -112.204 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: 92 Temperature: 1.250000 Total energy: -1509.967194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.967194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.367194 (E_RNA) where: Base-Base interactions energy: -783.137 where: short stacking energy: -303.759 Base-Backbone interact. energy: 0.581 local terms energy: -408.811089 where: bonds (distance) C4'-P energy: -85.386 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -86.534 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -99.401 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1418.820431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.820431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.020431 (E_RNA) where: Base-Base interactions energy: -782.652 where: short stacking energy: -313.922 Base-Backbone interact. energy: -1.371 local terms energy: -353.997250 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -83.064 flat angles P-C4'-P energy: -54.226 tors. eta vs tors. theta energy: -89.660 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: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1040.132416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.132416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.732416 (E_RNA) where: Base-Base interactions energy: -543.111 where: short stacking energy: -219.436 Base-Backbone interact. energy: 5.788 local terms energy: -308.409217 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -49.123 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1922.956407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.956407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.156407 (E_RNA) where: Base-Base interactions energy: -1118.208 where: short stacking energy: -453.967 Base-Backbone interact. energy: 0.496 local terms energy: -488.444618 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -85.475 flat angles C4'-P-C4' energy: -99.893 flat angles P-C4'-P energy: -71.002 tors. eta vs tors. theta energy: -148.045 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1868.025297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.025297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.225297 (E_RNA) where: Base-Base interactions energy: -1056.789 where: short stacking energy: -429.685 Base-Backbone interact. energy: -1.477 local terms energy: -492.959505 where: bonds (distance) C4'-P energy: -89.873 bonds (distance) P-C4' energy: -96.963 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -67.546 tors. eta vs tors. theta energy: -135.542 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1822.544656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.544656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.144656 (E_RNA) where: Base-Base interactions energy: -1055.862 where: short stacking energy: -428.590 Base-Backbone interact. energy: 0.672 local terms energy: -455.954531 where: bonds (distance) C4'-P energy: -72.499 bonds (distance) P-C4' energy: -80.622 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -69.024 tors. eta vs tors. theta energy: -136.601 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1818.276114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.276114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.476114 (E_RNA) where: Base-Base interactions energy: -1070.080 where: short stacking energy: -424.155 Base-Backbone interact. energy: 4.742 local terms energy: -454.137546 where: bonds (distance) C4'-P energy: -87.177 bonds (distance) P-C4' energy: -81.821 flat angles C4'-P-C4' energy: -99.179 flat angles P-C4'-P energy: -53.988 tors. eta vs tors. theta energy: -131.972 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1775.872807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.872807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.672807 (E_RNA) where: Base-Base interactions energy: -1028.503 where: short stacking energy: -422.677 Base-Backbone interact. energy: -1.239 local terms energy: -441.930366 where: bonds (distance) C4'-P energy: -72.968 bonds (distance) P-C4' energy: -71.953 flat angles C4'-P-C4' energy: -96.181 flat angles P-C4'-P energy: -65.945 tors. eta vs tors. theta energy: -134.883 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: 93 Temperature: 1.150000 Total energy: -1661.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.561171 (E_RNA) where: Base-Base interactions energy: -938.316 where: short stacking energy: -373.844 Base-Backbone interact. energy: 3.966 local terms energy: -437.210916 where: bonds (distance) C4'-P energy: -85.807 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -52.898 tors. eta vs tors. theta energy: -126.430 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1559.865154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.865154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.465154 (E_RNA) where: Base-Base interactions energy: -894.469 where: short stacking energy: -358.541 Base-Backbone interact. energy: -0.945 local terms energy: -380.051302 where: bonds (distance) C4'-P energy: -82.511 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -110.206 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: 93 Temperature: 1.250000 Total energy: -1527.732713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.732713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.332713 (E_RNA) where: Base-Base interactions energy: -830.994 where: short stacking energy: -349.636 Base-Backbone interact. energy: 2.872 local terms energy: -397.211103 where: bonds (distance) C4'-P energy: -68.064 bonds (distance) P-C4' energy: -86.214 flat angles C4'-P-C4' energy: -84.945 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -98.716 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: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1432.730093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.730093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.330093 (E_RNA) where: Base-Base interactions energy: -794.484 where: short stacking energy: -306.760 Base-Backbone interact. energy: -2.426 local terms energy: -342.420259 where: bonds (distance) C4'-P energy: -72.804 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -91.833 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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1068.050496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.050496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.850496 (E_RNA) where: Base-Base interactions energy: -569.934 where: short stacking energy: -249.260 Base-Backbone interact. energy: 4.790 local terms energy: -306.706535 where: bonds (distance) C4'-P energy: -72.052 bonds (distance) P-C4' energy: -80.122 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -55.737 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1900.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.085251 (E_RNA) where: Base-Base interactions energy: -1105.025 where: short stacking energy: -442.604 Base-Backbone interact. energy: -2.518 local terms energy: -476.542635 where: bonds (distance) C4'-P energy: -78.942 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -102.029 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -140.771 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1861.710259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.710259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.310259 (E_RNA) where: Base-Base interactions energy: -1089.581 where: short stacking energy: -449.370 Base-Backbone interact. energy: -0.406 local terms energy: -451.323716 where: bonds (distance) C4'-P energy: -76.774 bonds (distance) P-C4' energy: -77.131 flat angles C4'-P-C4' energy: -93.883 flat angles P-C4'-P energy: -69.925 tors. eta vs tors. theta energy: -133.611 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1831.209332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.209332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.209332 (E_RNA) where: Base-Base interactions energy: -1056.420 where: short stacking energy: -423.030 Base-Backbone interact. energy: -2.982 local terms energy: -456.807020 where: bonds (distance) C4'-P energy: -74.288 bonds (distance) P-C4' energy: -77.967 flat angles C4'-P-C4' energy: -92.633 flat angles P-C4'-P energy: -72.164 tors. eta vs tors. theta energy: -139.755 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1788.389803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.389803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.189803 (E_RNA) where: Base-Base interactions energy: -1030.473 where: short stacking energy: -408.021 Base-Backbone interact. energy: 2.654 local terms energy: -447.370543 where: bonds (distance) C4'-P energy: -74.813 bonds (distance) P-C4' energy: -88.869 flat angles C4'-P-C4' energy: -92.007 flat angles P-C4'-P energy: -63.090 tors. eta vs tors. theta energy: -128.592 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1783.035559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.035559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.035559 (E_RNA) where: Base-Base interactions energy: -1025.170 where: short stacking energy: -413.872 Base-Backbone interact. energy: 0.879 local terms energy: -434.744566 where: bonds (distance) C4'-P energy: -86.626 bonds (distance) P-C4' energy: -81.602 flat angles C4'-P-C4' energy: -80.529 flat angles P-C4'-P energy: -46.332 tors. eta vs tors. theta energy: -139.655 Dist. restrs. and SS energy: -324.000 (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: 94 Temperature: 1.150000 Total energy: -1644.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.270706 (E_RNA) where: Base-Base interactions energy: -950.173 where: short stacking energy: -381.449 Base-Backbone interact. energy: -3.459 local terms energy: -402.638522 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -72.875 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -58.612 tors. eta vs tors. theta energy: -123.556 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1578.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.524985 (E_RNA) where: Base-Base interactions energy: -859.356 where: short stacking energy: -362.085 Base-Backbone interact. energy: -2.771 local terms energy: -410.398038 where: bonds (distance) C4'-P energy: -75.792 bonds (distance) P-C4' energy: -75.519 flat angles C4'-P-C4' energy: -82.445 flat angles P-C4'-P energy: -61.209 tors. eta vs tors. theta energy: -115.434 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1465.501811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.501811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.301811 (E_RNA) where: Base-Base interactions energy: -770.577 where: short stacking energy: -301.004 Base-Backbone interact. energy: -1.097 local terms energy: -380.627911 where: bonds (distance) C4'-P energy: -72.063 bonds (distance) P-C4' energy: -68.169 flat angles C4'-P-C4' energy: -79.050 flat angles P-C4'-P energy: -55.801 tors. eta vs tors. theta energy: -105.545 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1453.226853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.226853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.626853 (E_RNA) where: Base-Base interactions energy: -795.616 where: short stacking energy: -305.479 Base-Backbone interact. energy: -1.522 local terms energy: -382.489123 where: bonds (distance) C4'-P energy: -81.176 bonds (distance) P-C4' energy: -87.084 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -96.688 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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1066.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.254949 (E_RNA) where: Base-Base interactions energy: -546.566 where: short stacking energy: -201.521 Base-Backbone interact. energy: -1.019 local terms energy: -315.669802 where: bonds (distance) C4'-P energy: -64.684 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -78.840 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -46.920 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1936.762460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.762460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.562460 (E_RNA) where: Base-Base interactions energy: -1148.748 where: short stacking energy: -454.635 Base-Backbone interact. energy: -2.677 local terms energy: -472.138102 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -86.985 flat angles C4'-P-C4' energy: -105.472 flat angles P-C4'-P energy: -66.512 tors. eta vs tors. theta energy: -136.120 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: 95 Temperature: 0.950000 Total energy: -1863.618679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.618679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.218679 (E_RNA) where: Base-Base interactions energy: -1065.408 where: short stacking energy: -439.684 Base-Backbone interact. energy: -2.511 local terms energy: -466.299240 where: bonds (distance) C4'-P energy: -89.523 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -87.633 flat angles P-C4'-P energy: -63.819 tors. eta vs tors. theta energy: -137.075 Dist. restrs. and SS energy: -329.400 (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: 95 Temperature: 1.000000 Total energy: -1814.657173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.657173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.657173 (E_RNA) where: Base-Base interactions energy: -1043.684 where: short stacking energy: -441.116 Base-Backbone interact. energy: 2.296 local terms energy: -467.269410 where: bonds (distance) C4'-P energy: -78.661 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -104.034 flat angles P-C4'-P energy: -68.842 tors. eta vs tors. theta energy: -138.923 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1822.236239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.236239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.436239 (E_RNA) where: Base-Base interactions energy: -1054.848 where: short stacking energy: -419.139 Base-Backbone interact. energy: -2.453 local terms energy: -457.135437 where: bonds (distance) C4'-P energy: -75.140 bonds (distance) P-C4' energy: -85.541 flat angles C4'-P-C4' energy: -95.761 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -145.879 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1764.298579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.298579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.698579 (E_RNA) where: Base-Base interactions energy: -1036.785 where: short stacking energy: -424.850 Base-Backbone interact. energy: 4.564 local terms energy: -431.477420 where: bonds (distance) C4'-P energy: -79.104 bonds (distance) P-C4' energy: -72.151 flat angles C4'-P-C4' energy: -82.893 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -135.101 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: 95 Temperature: 1.150000 Total energy: -1635.087569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.087569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.287569 (E_RNA) where: Base-Base interactions energy: -952.315 where: short stacking energy: -365.375 Base-Backbone interact. energy: -1.308 local terms energy: -400.665196 where: bonds (distance) C4'-P energy: -61.785 bonds (distance) P-C4' energy: -66.011 flat angles C4'-P-C4' energy: -92.757 flat angles P-C4'-P energy: -65.722 tors. eta vs tors. theta energy: -114.390 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1571.478538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.478538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.078538 (E_RNA) where: Base-Base interactions energy: -883.141 where: short stacking energy: -364.740 Base-Backbone interact. energy: 1.738 local terms energy: -405.676276 where: bonds (distance) C4'-P energy: -78.819 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -91.082 flat angles P-C4'-P energy: -60.328 tors. eta vs tors. theta energy: -106.807 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: 95 Temperature: 1.250000 Total energy: -1475.162690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.162690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.562690 (E_RNA) where: Base-Base interactions energy: -806.126 where: short stacking energy: -331.658 Base-Backbone interact. energy: 4.464 local terms energy: -372.901210 where: bonds (distance) C4'-P energy: -82.311 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -96.270 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1534.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.400937 (E_RNA) where: Base-Base interactions energy: -851.676 where: short stacking energy: -332.860 Base-Backbone interact. energy: 0.823 local terms energy: -379.548213 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -78.761 flat angles C4'-P-C4' energy: -88.582 flat angles P-C4'-P energy: -56.084 tors. eta vs tors. theta energy: -97.088 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1056.906145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.906145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.906145 (E_RNA) where: Base-Base interactions energy: -564.012 where: short stacking energy: -217.402 Base-Backbone interact. energy: -1.115 local terms energy: -293.778775 where: bonds (distance) C4'-P energy: -61.849 bonds (distance) P-C4' energy: -73.206 flat angles C4'-P-C4' energy: -71.077 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -44.139 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1957.734704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.734704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.734704 (E_RNA) where: Base-Base interactions energy: -1140.790 where: short stacking energy: -460.783 Base-Backbone interact. energy: 0.268 local terms energy: -511.212754 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -95.458 flat angles C4'-P-C4' energy: -107.406 flat angles P-C4'-P energy: -69.024 tors. eta vs tors. theta energy: -148.585 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: 96 Temperature: 0.950000 Total energy: -1875.064574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.064574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.864574 (E_RNA) where: Base-Base interactions energy: -1060.264 where: short stacking energy: -407.960 Base-Backbone interact. energy: -1.905 local terms energy: -490.695820 where: bonds (distance) C4'-P energy: -91.923 bonds (distance) P-C4' energy: -96.557 flat angles C4'-P-C4' energy: -93.824 flat angles P-C4'-P energy: -66.760 tors. eta vs tors. theta energy: -141.631 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1849.255129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.255129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.055129 (E_RNA) where: Base-Base interactions energy: -1074.313 where: short stacking energy: -424.341 Base-Backbone interact. energy: 0.808 local terms energy: -471.549738 where: bonds (distance) C4'-P energy: -89.794 bonds (distance) P-C4' energy: -89.862 flat angles C4'-P-C4' energy: -94.264 flat angles P-C4'-P energy: -59.044 tors. eta vs tors. theta energy: -138.586 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: 96 Temperature: 1.050000 Total energy: -1840.711934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.911934 (E_RNA) where: Base-Base interactions energy: -1062.449 where: short stacking energy: -441.091 Base-Backbone interact. energy: -1.220 local terms energy: -460.242738 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -82.543 flat angles C4'-P-C4' energy: -87.348 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -144.751 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1720.408915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.408915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.208915 (E_RNA) where: Base-Base interactions energy: -982.133 where: short stacking energy: -388.277 Base-Backbone interact. energy: 2.326 local terms energy: -427.401244 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -73.743 flat angles C4'-P-C4' energy: -93.035 flat angles P-C4'-P energy: -58.862 tors. eta vs tors. theta energy: -124.057 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1567.670979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.670979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.670979 (E_RNA) where: Base-Base interactions energy: -872.064 where: short stacking energy: -332.356 Base-Backbone interact. energy: 6.142 local terms energy: -404.748525 where: bonds (distance) C4'-P energy: -82.650 bonds (distance) P-C4' energy: -81.378 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -60.190 tors. eta vs tors. theta energy: -103.791 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: 96 Temperature: 1.200000 Total energy: -1550.621384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.621384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.621384 (E_RNA) where: Base-Base interactions energy: -842.017 where: short stacking energy: -355.556 Base-Backbone interact. energy: 1.100 local terms energy: -421.703917 where: bonds (distance) C4'-P energy: -79.960 bonds (distance) P-C4' energy: -82.556 flat angles C4'-P-C4' energy: -82.537 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -115.449 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1512.390198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.390198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.190198 (E_RNA) where: Base-Base interactions energy: -814.101 where: short stacking energy: -326.618 Base-Backbone interact. energy: 0.217 local terms energy: -376.306472 where: bonds (distance) C4'-P energy: -74.372 bonds (distance) P-C4' energy: -64.950 flat angles C4'-P-C4' energy: -77.950 flat angles P-C4'-P energy: -53.024 tors. eta vs tors. theta energy: -106.011 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1518.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.759634 (E_RNA) where: Base-Base interactions energy: -866.059 where: short stacking energy: -340.555 Base-Backbone interact. energy: 2.467 local terms energy: -351.167894 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -60.797 flat angles C4'-P-C4' energy: -83.175 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -103.577 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: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1042.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.044971 (E_RNA) where: Base-Base interactions energy: -542.232 where: short stacking energy: -211.524 Base-Backbone interact. energy: -2.312 local terms energy: -305.501781 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -81.176 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -47.676 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1942.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.883331 (E_RNA) where: Base-Base interactions energy: -1114.751 where: short stacking energy: -465.813 Base-Backbone interact. energy: -2.368 local terms energy: -490.764468 where: bonds (distance) C4'-P energy: -80.972 bonds (distance) P-C4' energy: -85.495 flat angles C4'-P-C4' energy: -111.034 flat angles P-C4'-P energy: -69.083 tors. eta vs tors. theta energy: -144.181 Dist. restrs. and SS energy: -334.800 (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: 97 Temperature: 0.950000 Total energy: -1869.565977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.565977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.365977 (E_RNA) where: Base-Base interactions energy: -1071.532 where: short stacking energy: -442.797 Base-Backbone interact. energy: -3.754 local terms energy: -472.080257 where: bonds (distance) C4'-P energy: -83.848 bonds (distance) P-C4' energy: -96.142 flat angles C4'-P-C4' energy: -91.460 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -140.672 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: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1829.867182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.867182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.867182 (E_RNA) where: Base-Base interactions energy: -1063.542 where: short stacking energy: -413.618 Base-Backbone interact. energy: -2.129 local terms energy: -449.196333 where: bonds (distance) C4'-P energy: -79.786 bonds (distance) P-C4' energy: -80.943 flat angles C4'-P-C4' energy: -100.843 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -127.733 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1809.917115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.917115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.917115 (E_RNA) where: Base-Base interactions energy: -1043.599 where: short stacking energy: -412.361 Base-Backbone interact. energy: 0.195 local terms energy: -451.512605 where: bonds (distance) C4'-P energy: -79.263 bonds (distance) P-C4' energy: -79.034 flat angles C4'-P-C4' energy: -92.645 flat angles P-C4'-P energy: -59.255 tors. eta vs tors. theta energy: -141.316 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1720.968253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.968253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.568253 (E_RNA) where: Base-Base interactions energy: -977.020 where: short stacking energy: -388.757 Base-Backbone interact. energy: -0.989 local terms energy: -431.559555 where: bonds (distance) C4'-P energy: -85.236 bonds (distance) P-C4' energy: -78.733 flat angles C4'-P-C4' energy: -88.298 flat angles P-C4'-P energy: -53.641 tors. eta vs tors. theta energy: -125.651 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1578.548977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.548977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.348977 (E_RNA) where: Base-Base interactions energy: -913.192 where: short stacking energy: -335.024 Base-Backbone interact. energy: -1.769 local terms energy: -359.388449 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -84.370 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -56.621 tors. eta vs tors. theta energy: -89.060 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1541.729499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.729499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.129499 (E_RNA) where: Base-Base interactions energy: -863.311 where: short stacking energy: -341.204 Base-Backbone interact. energy: 0.340 local terms energy: -387.158894 where: bonds (distance) C4'-P energy: -71.149 bonds (distance) P-C4' energy: -71.576 flat angles C4'-P-C4' energy: -83.327 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -104.736 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1514.688658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.688658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.688658 (E_RNA) where: Base-Base interactions energy: -821.484 where: short stacking energy: -314.675 Base-Backbone interact. energy: 1.611 local terms energy: -379.815840 where: bonds (distance) C4'-P energy: -73.420 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -91.913 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -101.493 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1441.741187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.741187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.741187 (E_RNA) where: Base-Base interactions energy: -804.834 where: short stacking energy: -316.073 Base-Backbone interact. energy: 2.654 local terms energy: -360.560909 where: bonds (distance) C4'-P energy: -67.823 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -93.401 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1053.524164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.524164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.324164 (E_RNA) where: Base-Base interactions energy: -565.456 where: short stacking energy: -237.559 Base-Backbone interact. energy: 0.861 local terms energy: -292.728836 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -72.038 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -48.019 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1940.399020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.399020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.599020 (E_RNA) where: Base-Base interactions energy: -1134.683 where: short stacking energy: -466.580 Base-Backbone interact. energy: 3.290 local terms energy: -492.206624 where: bonds (distance) C4'-P energy: -78.441 bonds (distance) P-C4' energy: -90.942 flat angles C4'-P-C4' energy: -102.860 flat angles P-C4'-P energy: -71.908 tors. eta vs tors. theta energy: -148.057 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1865.150197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.150197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.750197 (E_RNA) where: Base-Base interactions energy: -1097.207 where: short stacking energy: -441.814 Base-Backbone interact. energy: 0.116 local terms energy: -474.659333 where: bonds (distance) C4'-P energy: -85.418 bonds (distance) P-C4' energy: -81.072 flat angles C4'-P-C4' energy: -106.549 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -140.317 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: 98 Temperature: 1.000000 Total energy: -1833.133820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.133820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.333820 (E_RNA) where: Base-Base interactions energy: -1037.444 where: short stacking energy: -422.938 Base-Backbone interact. energy: -0.012 local terms energy: -469.878023 where: bonds (distance) C4'-P energy: -80.486 bonds (distance) P-C4' energy: -89.371 flat angles C4'-P-C4' energy: -93.020 flat angles P-C4'-P energy: -58.377 tors. eta vs tors. theta energy: -148.624 Dist. restrs. and SS energy: -325.800 (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: 98 Temperature: 1.050000 Total energy: -1780.478863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.478863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.278863 (E_RNA) where: Base-Base interactions energy: -1049.651 where: short stacking energy: -392.545 Base-Backbone interact. energy: 1.657 local terms energy: -428.284675 where: bonds (distance) C4'-P energy: -79.361 bonds (distance) P-C4' energy: -79.269 flat angles C4'-P-C4' energy: -84.978 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -121.726 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1707.463037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.463037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.063037 (E_RNA) where: Base-Base interactions energy: -992.470 where: short stacking energy: -401.232 Base-Backbone interact. energy: 11.842 local terms energy: -424.435432 where: bonds (distance) C4'-P energy: -73.344 bonds (distance) P-C4' energy: -75.000 flat angles C4'-P-C4' energy: -90.822 flat angles P-C4'-P energy: -61.889 tors. eta vs tors. theta energy: -123.382 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: 98 Temperature: 1.150000 Total energy: -1571.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.844227 (E_RNA) where: Base-Base interactions energy: -877.155 where: short stacking energy: -344.452 Base-Backbone interact. energy: -0.704 local terms energy: -405.984859 where: bonds (distance) C4'-P energy: -81.299 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -66.648 tors. eta vs tors. theta energy: -104.210 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: 98 Temperature: 1.200000 Total energy: -1531.056561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.056561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.856561 (E_RNA) where: Base-Base interactions energy: -834.660 where: short stacking energy: -320.305 Base-Backbone interact. energy: 0.618 local terms energy: -383.814932 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -65.969 tors. eta vs tors. theta energy: -96.644 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1483.757467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.757467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.757467 (E_RNA) where: Base-Base interactions energy: -843.871 where: short stacking energy: -336.122 Base-Backbone interact. energy: 2.502 local terms energy: -354.388247 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -83.489 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -101.272 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1449.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.701643 (E_RNA) where: Base-Base interactions energy: -801.297 where: short stacking energy: -305.734 Base-Backbone interact. energy: 3.133 local terms energy: -381.537267 where: bonds (distance) C4'-P energy: -79.358 bonds (distance) P-C4' energy: -71.669 flat angles C4'-P-C4' energy: -84.170 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -97.874 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: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -999.950578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.950578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.750578 (E_RNA) where: Base-Base interactions energy: -527.367 where: short stacking energy: -200.294 Base-Backbone interact. energy: -0.235 local terms energy: -276.148425 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -52.451 tors. eta vs tors. theta energy: -24.951 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1933.603096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.803096 (E_RNA) where: Base-Base interactions energy: -1115.587 where: short stacking energy: -458.363 Base-Backbone interact. energy: -1.976 local terms energy: -490.239789 where: bonds (distance) C4'-P energy: -88.783 bonds (distance) P-C4' energy: -95.049 flat angles C4'-P-C4' energy: -96.979 flat angles P-C4'-P energy: -63.903 tors. eta vs tors. theta energy: -145.525 Dist. restrs. and SS energy: -325.800 (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: 99 Temperature: 0.950000 Total energy: -1904.535824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.535824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.335824 (E_RNA) where: Base-Base interactions energy: -1088.807 where: short stacking energy: -436.668 Base-Backbone interact. energy: -2.880 local terms energy: -499.648315 where: bonds (distance) C4'-P energy: -88.497 bonds (distance) P-C4' energy: -99.223 flat angles C4'-P-C4' energy: -94.201 flat angles P-C4'-P energy: -78.170 tors. eta vs tors. theta energy: -139.557 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: 99 Temperature: 1.000000 Total energy: -1869.872579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.872579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.472579 (E_RNA) where: Base-Base interactions energy: -1110.648 where: short stacking energy: -454.296 Base-Backbone interact. energy: -1.376 local terms energy: -455.448309 where: bonds (distance) C4'-P energy: -66.350 bonds (distance) P-C4' energy: -85.787 flat angles C4'-P-C4' energy: -97.934 flat angles P-C4'-P energy: -57.937 tors. eta vs tors. theta energy: -147.440 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1773.812017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.812017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.412017 (E_RNA) where: Base-Base interactions energy: -1000.722 where: short stacking energy: -414.885 Base-Backbone interact. energy: 0.417 local terms energy: -462.107041 where: bonds (distance) C4'-P energy: -89.295 bonds (distance) P-C4' energy: -87.354 flat angles C4'-P-C4' energy: -98.087 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -132.319 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1746.734607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.734607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.134607 (E_RNA) where: Base-Base interactions energy: -1021.494 where: short stacking energy: -409.698 Base-Backbone interact. energy: 2.515 local terms energy: -418.155653 where: bonds (distance) C4'-P energy: -72.478 bonds (distance) P-C4' energy: -77.348 flat angles C4'-P-C4' energy: -83.235 flat angles P-C4'-P energy: -51.653 tors. eta vs tors. theta energy: -133.442 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: 99 Temperature: 1.150000 Total energy: -1605.478222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.478222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.678222 (E_RNA) where: Base-Base interactions energy: -915.118 where: short stacking energy: -357.876 Base-Backbone interact. energy: -0.025 local terms energy: -400.535687 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -78.799 flat angles C4'-P-C4' energy: -88.636 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -102.816 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1499.183858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.183858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.983858 (E_RNA) where: Base-Base interactions energy: -803.122 where: short stacking energy: -320.600 Base-Backbone interact. energy: 0.099 local terms energy: -382.960283 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -75.663 flat angles C4'-P-C4' energy: -88.919 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -100.269 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1438.939831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.939831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.739831 (E_RNA) where: Base-Base interactions energy: -814.576 where: short stacking energy: -313.081 Base-Backbone interact. energy: 0.021 local terms energy: -356.184194 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -81.042 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -79.138 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: 99 Temperature: 1.300000 Total energy: -1461.428434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.428434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.028434 (E_RNA) where: Base-Base interactions energy: -808.946 where: short stacking energy: -315.836 Base-Backbone interact. energy: -2.396 local terms energy: -347.686173 where: bonds (distance) C4'-P energy: -59.309 bonds (distance) P-C4' energy: -69.167 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -47.242 tors. eta vs tors. theta energy: -90.182 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1040.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.036089 (E_RNA) where: Base-Base interactions energy: -547.632 where: short stacking energy: -217.785 Base-Backbone interact. energy: 3.433 local terms energy: -288.837307 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -82.266 flat angles C4'-P-C4' energy: -79.581 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -39.527 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1929.871203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.871203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.871203 (E_RNA) where: Base-Base interactions energy: -1116.541 where: short stacking energy: -455.401 Base-Backbone interact. energy: -0.234 local terms energy: -489.096473 where: bonds (distance) C4'-P energy: -85.645 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -102.313 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -142.661 Dist. restrs. and SS energy: -324.000 (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: 100 Temperature: 0.950000 Total energy: -1862.886286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.886286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.486286 (E_RNA) where: Base-Base interactions energy: -1078.756 where: short stacking energy: -430.196 Base-Backbone interact. energy: -0.099 local terms energy: -463.630754 where: bonds (distance) C4'-P energy: -85.091 bonds (distance) P-C4' energy: -90.781 flat angles C4'-P-C4' energy: -82.152 flat angles P-C4'-P energy: -69.799 tors. eta vs tors. theta energy: -135.808 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: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1860.110410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.110410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.710410 (E_RNA) where: Base-Base interactions energy: -1096.810 where: short stacking energy: -439.079 Base-Backbone interact. energy: -1.063 local terms energy: -459.836698 where: bonds (distance) C4'-P energy: -80.157 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -90.457 flat angles P-C4'-P energy: -60.745 tors. eta vs tors. theta energy: -148.655 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1799.012947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.012947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.212947 (E_RNA) where: Base-Base interactions energy: -1020.122 where: short stacking energy: -403.474 Base-Backbone interact. energy: 1.229 local terms energy: -463.319619 where: bonds (distance) C4'-P energy: -88.583 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -97.426 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -130.522 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: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1725.941222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.941222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.941222 (E_RNA) where: Base-Base interactions energy: -987.585 where: short stacking energy: -393.470 Base-Backbone interact. energy: -0.782 local terms energy: -431.574519 where: bonds (distance) C4'-P energy: -77.091 bonds (distance) P-C4' energy: -71.739 flat angles C4'-P-C4' energy: -94.331 flat angles P-C4'-P energy: -66.404 tors. eta vs tors. theta energy: -122.010 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1572.162314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.162314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.362314 (E_RNA) where: Base-Base interactions energy: -888.657 where: short stacking energy: -334.182 Base-Backbone interact. energy: 0.367 local terms energy: -394.072776 where: bonds (distance) C4'-P energy: -89.920 bonds (distance) P-C4' energy: -71.880 flat angles C4'-P-C4' energy: -93.315 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -92.685 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: 100 Temperature: 1.200000 Total energy: -1550.865560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.865560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.065560 (E_RNA) where: Base-Base interactions energy: -844.417 where: short stacking energy: -324.098 Base-Backbone interact. energy: -0.536 local terms energy: -380.112177 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -80.120 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -98.291 Dist. restrs. and SS energy: -325.800 (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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1478.818281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.818281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.018281 (E_RNA) where: Base-Base interactions energy: -838.193 where: short stacking energy: -342.363 Base-Backbone interact. energy: 0.275 local terms energy: -360.100219 where: bonds (distance) C4'-P energy: -69.304 bonds (distance) P-C4' energy: -77.924 flat angles C4'-P-C4' energy: -72.052 flat angles P-C4'-P energy: -48.876 tors. eta vs tors. theta energy: -91.944 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1503.186810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.186810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.386810 (E_RNA) where: Base-Base interactions energy: -821.343 where: short stacking energy: -311.073 Base-Backbone interact. energy: 0.372 local terms energy: -374.415664 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -75.431 flat angles P-C4'-P energy: -66.699 tors. eta vs tors. theta energy: -98.136 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1125.550017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.550017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.950017 (E_RNA) where: Base-Base interactions energy: -614.037 where: short stacking energy: -252.661 Base-Backbone interact. energy: 6.070 local terms energy: -315.983059 where: bonds (distance) C4'-P energy: -71.296 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -57.873 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1925.952566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.952566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.752566 (E_RNA) where: Base-Base interactions energy: -1117.210 where: short stacking energy: -445.212 Base-Backbone interact. energy: 1.078 local terms energy: -487.620641 where: bonds (distance) C4'-P energy: -83.379 bonds (distance) P-C4' energy: -88.157 flat angles C4'-P-C4' energy: -102.876 flat angles P-C4'-P energy: -74.915 tors. eta vs tors. theta energy: -138.293 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1890.772845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.772845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.372845 (E_RNA) where: Base-Base interactions energy: -1094.145 where: short stacking energy: -446.855 Base-Backbone interact. energy: -0.875 local terms energy: -475.352800 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -87.847 flat angles C4'-P-C4' energy: -97.623 flat angles P-C4'-P energy: -62.448 tors. eta vs tors. theta energy: -147.938 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: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1832.668874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.668874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.668874 (E_RNA) where: Base-Base interactions energy: -1059.827 where: short stacking energy: -426.964 Base-Backbone interact. energy: -1.534 local terms energy: -456.307619 where: bonds (distance) C4'-P energy: -90.724 bonds (distance) P-C4' energy: -84.608 flat angles C4'-P-C4' energy: -93.729 flat angles P-C4'-P energy: -57.305 tors. eta vs tors. theta energy: -129.943 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1805.913667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.913667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.913667 (E_RNA) where: Base-Base interactions energy: -1049.338 where: short stacking energy: -427.433 Base-Backbone interact. energy: 0.815 local terms energy: -460.389875 where: bonds (distance) C4'-P energy: -83.836 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -104.973 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -141.187 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: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1715.908814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.708814 (E_RNA) where: Base-Base interactions energy: -954.660 where: short stacking energy: -383.752 Base-Backbone interact. energy: -2.813 local terms energy: -436.234971 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -97.880 flat angles C4'-P-C4' energy: -92.091 flat angles P-C4'-P energy: -55.287 tors. eta vs tors. theta energy: -123.242 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1569.443119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.443119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.443119 (E_RNA) where: Base-Base interactions energy: -894.297 where: short stacking energy: -339.471 Base-Backbone interact. energy: -0.342 local terms energy: -386.804107 where: bonds (distance) C4'-P energy: -70.442 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -87.329 flat angles P-C4'-P energy: -52.071 tors. eta vs tors. theta energy: -108.445 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: 101 Temperature: 1.200000 Total energy: -1512.574059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.174059 (E_RNA) where: Base-Base interactions energy: -841.641 where: short stacking energy: -343.585 Base-Backbone interact. energy: -0.647 local terms energy: -367.885899 where: bonds (distance) C4'-P energy: -74.759 bonds (distance) P-C4' energy: -63.855 flat angles C4'-P-C4' energy: -85.180 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -92.654 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1524.960451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.960451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.960451 (E_RNA) where: Base-Base interactions energy: -849.150 where: short stacking energy: -325.650 Base-Backbone interact. energy: -1.723 local terms energy: -386.086602 where: bonds (distance) C4'-P energy: -86.673 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -82.772 flat angles P-C4'-P energy: -45.123 tors. eta vs tors. theta energy: -102.700 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: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1473.486845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.486845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.486845 (E_RNA) where: Base-Base interactions energy: -809.765 where: short stacking energy: -323.020 Base-Backbone interact. energy: 2.459 local terms energy: -378.181352 where: bonds (distance) C4'-P energy: -80.512 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -107.263 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1156.225635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.225635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.625635 (E_RNA) where: Base-Base interactions energy: -634.375 where: short stacking energy: -252.249 Base-Backbone interact. energy: -2.340 local terms energy: -290.911060 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -75.629 flat angles C4'-P-C4' energy: -77.935 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -55.693 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: 102 Temperature: 0.900000 Total energy: -1928.073228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.073228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.873228 (E_RNA) where: Base-Base interactions energy: -1125.447 where: short stacking energy: -450.654 Base-Backbone interact. energy: -1.287 local terms energy: -488.139299 where: bonds (distance) C4'-P energy: -85.017 bonds (distance) P-C4' energy: -93.274 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -76.004 tors. eta vs tors. theta energy: -147.227 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1909.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.397788 (E_RNA) where: Base-Base interactions energy: -1098.689 where: short stacking energy: -439.884 Base-Backbone interact. energy: -2.393 local terms energy: -482.315472 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -91.245 flat angles C4'-P-C4' energy: -102.252 flat angles P-C4'-P energy: -67.861 tors. eta vs tors. theta energy: -133.154 Dist. restrs. and SS energy: -325.800 (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: 102 Temperature: 1.000000 Total energy: -1845.925716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.925716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.125716 (E_RNA) where: Base-Base interactions energy: -1064.966 where: short stacking energy: -426.387 Base-Backbone interact. energy: 0.210 local terms energy: -455.369559 where: bonds (distance) C4'-P energy: -81.548 bonds (distance) P-C4' energy: -85.279 flat angles C4'-P-C4' energy: -81.774 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -139.413 Dist. restrs. and SS energy: -325.800 (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: 102 Temperature: 1.050000 Total energy: -1793.591706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.591706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.791706 (E_RNA) where: Base-Base interactions energy: -1064.556 where: short stacking energy: -433.921 Base-Backbone interact. energy: 8.205 local terms energy: -447.440215 where: bonds (distance) C4'-P energy: -73.852 bonds (distance) P-C4' energy: -78.617 flat angles C4'-P-C4' energy: -99.613 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -135.822 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: 102 Temperature: 1.100000 Total energy: -1743.054586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.054586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.054586 (E_RNA) where: Base-Base interactions energy: -995.282 where: short stacking energy: -398.054 Base-Backbone interact. energy: -0.454 local terms energy: -432.319046 where: bonds (distance) C4'-P energy: -84.223 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -97.616 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -123.337 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1570.904472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.904472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.904472 (E_RNA) where: Base-Base interactions energy: -856.548 where: short stacking energy: -343.700 Base-Backbone interact. energy: -2.875 local terms energy: -405.480697 where: bonds (distance) C4'-P energy: -82.685 bonds (distance) P-C4' energy: -80.865 flat angles C4'-P-C4' energy: -95.847 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -96.945 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1565.935791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.935791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.535791 (E_RNA) where: Base-Base interactions energy: -865.561 where: short stacking energy: -340.437 Base-Backbone interact. energy: 1.849 local terms energy: -399.823720 where: bonds (distance) C4'-P energy: -75.371 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -62.602 tors. eta vs tors. theta energy: -108.523 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1483.357605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.357605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.157605 (E_RNA) where: Base-Base interactions energy: -803.256 where: short stacking energy: -311.618 Base-Backbone interact. energy: 0.156 local terms energy: -376.057892 where: bonds (distance) C4'-P energy: -74.863 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -90.968 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -86.062 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1441.472732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.872732 (E_RNA) where: Base-Base interactions energy: -793.048 where: short stacking energy: -290.951 Base-Backbone interact. energy: -1.487 local terms energy: -364.337729 where: bonds (distance) C4'-P energy: -76.919 bonds (distance) P-C4' energy: -70.638 flat angles C4'-P-C4' energy: -76.231 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -96.404 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1165.199093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.199093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.999093 (E_RNA) where: Base-Base interactions energy: -612.344 where: short stacking energy: -246.494 Base-Backbone interact. energy: -1.943 local terms energy: -318.711434 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -86.147 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -47.078 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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1915.920349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.920349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.720349 (E_RNA) where: Base-Base interactions energy: -1089.931 where: short stacking energy: -451.541 Base-Backbone interact. energy: -0.438 local terms energy: -503.351052 where: bonds (distance) C4'-P energy: -90.310 bonds (distance) P-C4' energy: -101.664 flat angles C4'-P-C4' energy: -102.368 flat angles P-C4'-P energy: -65.463 tors. eta vs tors. theta energy: -143.545 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1906.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.957278 (E_RNA) where: Base-Base interactions energy: -1111.387 where: short stacking energy: -454.468 Base-Backbone interact. energy: -2.707 local terms energy: -480.862830 where: bonds (distance) C4'-P energy: -91.305 bonds (distance) P-C4' energy: -82.519 flat angles C4'-P-C4' energy: -97.293 flat angles P-C4'-P energy: -66.424 tors. eta vs tors. theta energy: -143.322 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1840.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.068049 (E_RNA) where: Base-Base interactions energy: -1090.863 where: short stacking energy: -452.474 Base-Backbone interact. energy: -1.313 local terms energy: -432.891512 where: bonds (distance) C4'-P energy: -79.667 bonds (distance) P-C4' energy: -74.702 flat angles C4'-P-C4' energy: -93.020 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -142.670 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1802.719779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.719779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.719779 (E_RNA) where: Base-Base interactions energy: -1018.031 where: short stacking energy: -402.025 Base-Backbone interact. energy: -0.596 local terms energy: -469.093432 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -87.287 flat angles C4'-P-C4' energy: -96.799 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -131.822 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1728.406114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.406114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.006114 (E_RNA) where: Base-Base interactions energy: -994.325 where: short stacking energy: -382.235 Base-Backbone interact. energy: -1.848 local terms energy: -420.833053 where: bonds (distance) C4'-P energy: -76.378 bonds (distance) P-C4' energy: -68.287 flat angles C4'-P-C4' energy: -86.397 flat angles P-C4'-P energy: -63.002 tors. eta vs tors. theta energy: -126.769 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1598.324177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.324177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.124177 (E_RNA) where: Base-Base interactions energy: -878.340 where: short stacking energy: -351.048 Base-Backbone interact. energy: 0.807 local terms energy: -434.590767 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -81.737 flat angles C4'-P-C4' energy: -92.771 flat angles P-C4'-P energy: -69.503 tors. eta vs tors. theta energy: -112.264 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: 103 Temperature: 1.200000 Total energy: -1553.772020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.772020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.572020 (E_RNA) where: Base-Base interactions energy: -852.352 where: short stacking energy: -332.642 Base-Backbone interact. energy: -0.158 local terms energy: -397.061934 where: bonds (distance) C4'-P energy: -75.865 bonds (distance) P-C4' energy: -85.732 flat angles C4'-P-C4' energy: -83.203 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -104.361 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1495.956054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.956054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.356054 (E_RNA) where: Base-Base interactions energy: -829.927 where: short stacking energy: -323.579 Base-Backbone interact. energy: -1.232 local terms energy: -373.196189 where: bonds (distance) C4'-P energy: -62.355 bonds (distance) P-C4' energy: -69.679 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -52.391 tors. eta vs tors. theta energy: -102.860 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: 103 Temperature: 1.300000 Total energy: -1409.631131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.031131 (E_RNA) where: Base-Base interactions energy: -760.969 where: short stacking energy: -291.978 Base-Backbone interact. energy: 9.149 local terms energy: -366.211232 where: bonds (distance) C4'-P energy: -66.939 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -82.951 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -82.723 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: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1174.953635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.953635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.753635 (E_RNA) where: Base-Base interactions energy: -602.837 where: short stacking energy: -247.703 Base-Backbone interact. energy: -1.244 local terms energy: -338.672422 where: bonds (distance) C4'-P energy: -69.819 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -88.318 flat angles P-C4'-P energy: -49.388 tors. eta vs tors. theta energy: -53.319 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1955.912983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.912983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.912983 (E_RNA) where: Base-Base interactions energy: -1131.532 where: short stacking energy: -448.937 Base-Backbone interact. energy: -3.686 local terms energy: -505.695434 where: bonds (distance) C4'-P energy: -97.926 bonds (distance) P-C4' energy: -100.056 flat angles C4'-P-C4' energy: -95.688 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -144.159 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: 104 Temperature: 0.950000 Total energy: -1888.019669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.019669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.219669 (E_RNA) where: Base-Base interactions energy: -1083.074 where: short stacking energy: -416.980 Base-Backbone interact. energy: -1.670 local terms energy: -477.475543 where: bonds (distance) C4'-P energy: -90.883 bonds (distance) P-C4' energy: -90.223 flat angles C4'-P-C4' energy: -97.910 flat angles P-C4'-P energy: -66.061 tors. eta vs tors. theta energy: -132.398 Dist. restrs. and SS energy: -325.800 (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: 104 Temperature: 1.000000 Total energy: -1838.468563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.468563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.468563 (E_RNA) where: Base-Base interactions energy: -1076.703 where: short stacking energy: -433.562 Base-Backbone interact. energy: 2.938 local terms energy: -476.704003 where: bonds (distance) C4'-P energy: -87.581 bonds (distance) P-C4' energy: -86.711 flat angles C4'-P-C4' energy: -104.770 flat angles P-C4'-P energy: -64.799 tors. eta vs tors. theta energy: -132.843 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: 104 Temperature: 1.050000 Total energy: -1810.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.869490 (E_RNA) where: Base-Base interactions energy: -1047.597 where: short stacking energy: -416.048 Base-Backbone interact. energy: -1.754 local terms energy: -442.519167 where: bonds (distance) C4'-P energy: -68.709 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -104.758 flat angles P-C4'-P energy: -67.563 tors. eta vs tors. theta energy: -138.396 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1784.108677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.108677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.708677 (E_RNA) where: Base-Base interactions energy: -1053.419 where: short stacking energy: -428.500 Base-Backbone interact. energy: -0.273 local terms energy: -419.016300 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -73.537 flat angles C4'-P-C4' energy: -78.934 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -123.317 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: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1616.813446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.813446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.013446 (E_RNA) where: Base-Base interactions energy: -904.583 where: short stacking energy: -349.573 Base-Backbone interact. energy: 2.592 local terms energy: -407.022971 where: bonds (distance) C4'-P energy: -85.925 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -87.332 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -112.003 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1578.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.472033 (E_RNA) where: Base-Base interactions energy: -868.088 where: short stacking energy: -368.526 Base-Backbone interact. energy: 1.300 local terms energy: -414.683734 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -89.467 flat angles C4'-P-C4' energy: -91.105 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -106.867 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1518.441532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.441532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.041532 (E_RNA) where: Base-Base interactions energy: -842.843 where: short stacking energy: -342.285 Base-Backbone interact. energy: 0.489 local terms energy: -400.686954 where: bonds (distance) C4'-P energy: -72.677 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -89.288 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -111.666 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: 104 Temperature: 1.300000 Total energy: -1464.598266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.598266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.398266 (E_RNA) where: Base-Base interactions energy: -791.323 where: short stacking energy: -317.586 Base-Backbone interact. energy: -0.400 local terms energy: -368.675894 where: bonds (distance) C4'-P energy: -69.891 bonds (distance) P-C4' energy: -80.809 flat angles C4'-P-C4' energy: -72.918 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -91.652 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1180.620993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.620993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.420993 (E_RNA) where: Base-Base interactions energy: -624.417 where: short stacking energy: -253.375 Base-Backbone interact. energy: -0.790 local terms energy: -332.214211 where: bonds (distance) C4'-P energy: -69.428 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -66.250 tors. eta vs tors. theta energy: -59.915 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1943.071789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.071789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.671789 (E_RNA) where: Base-Base interactions energy: -1129.371 where: short stacking energy: -454.455 Base-Backbone interact. energy: -3.246 local terms energy: -499.054701 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -102.490 flat angles C4'-P-C4' energy: -102.101 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -146.274 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1880.892083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.892083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.892083 (E_RNA) where: Base-Base interactions energy: -1079.128 where: short stacking energy: -439.112 Base-Backbone interact. energy: -2.573 local terms energy: -484.191143 where: bonds (distance) C4'-P energy: -89.532 bonds (distance) P-C4' energy: -92.036 flat angles C4'-P-C4' energy: -95.456 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -145.017 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: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1815.745379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.745379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.745379 (E_RNA) where: Base-Base interactions energy: -1053.214 where: short stacking energy: -420.991 Base-Backbone interact. energy: -0.757 local terms energy: -455.774203 where: bonds (distance) C4'-P energy: -75.564 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -97.038 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -126.618 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: 105 Temperature: 1.050000 Total energy: -1842.613401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.613401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.813401 (E_RNA) where: Base-Base interactions energy: -1093.708 where: short stacking energy: -446.718 Base-Backbone interact. energy: -2.465 local terms energy: -429.639957 where: bonds (distance) C4'-P energy: -69.568 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -82.344 flat angles P-C4'-P energy: -66.192 tors. eta vs tors. theta energy: -147.103 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: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1745.964480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.964480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.764480 (E_RNA) where: Base-Base interactions energy: -1003.667 where: short stacking energy: -416.890 Base-Backbone interact. energy: -1.967 local terms energy: -445.130212 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -89.231 flat angles C4'-P-C4' energy: -98.951 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -132.740 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: 105 Temperature: 1.150000 Total energy: -1560.562599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.562599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.362599 (E_RNA) where: Base-Base interactions energy: -868.218 where: short stacking energy: -338.433 Base-Backbone interact. energy: -0.164 local terms energy: -414.979727 where: bonds (distance) C4'-P energy: -90.588 bonds (distance) P-C4' energy: -83.848 flat angles C4'-P-C4' energy: -69.163 flat angles P-C4'-P energy: -62.089 tors. eta vs tors. theta energy: -109.292 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: 105 Temperature: 1.200000 Total energy: -1531.045025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.045025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.045025 (E_RNA) where: Base-Base interactions energy: -857.890 where: short stacking energy: -350.872 Base-Backbone interact. energy: 3.138 local terms energy: -397.293510 where: bonds (distance) C4'-P energy: -67.080 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -102.058 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -107.596 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1530.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.463824 (E_RNA) where: Base-Base interactions energy: -835.576 where: short stacking energy: -323.178 Base-Backbone interact. energy: 1.377 local terms energy: -386.265442 where: bonds (distance) C4'-P energy: -65.477 bonds (distance) P-C4' energy: -80.348 flat angles C4'-P-C4' energy: -82.444 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -101.000 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: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1420.991410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.991410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.991410 (E_RNA) where: Base-Base interactions energy: -759.915 where: short stacking energy: -298.962 Base-Backbone interact. energy: -0.343 local terms energy: -363.733961 where: bonds (distance) C4'-P energy: -66.640 bonds (distance) P-C4' energy: -73.967 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -93.875 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1140.615209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.615209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.615209 (E_RNA) where: Base-Base interactions energy: -611.290 where: short stacking energy: -255.378 Base-Backbone interact. energy: 3.274 local terms energy: -316.598987 where: bonds (distance) C4'-P energy: -73.439 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -73.830 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -72.987 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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1956.065671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.065671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.865671 (E_RNA) where: Base-Base interactions energy: -1115.163 where: short stacking energy: -470.433 Base-Backbone interact. energy: -2.645 local terms energy: -507.058114 where: bonds (distance) C4'-P energy: -87.300 bonds (distance) P-C4' energy: -94.841 flat angles C4'-P-C4' energy: -108.987 flat angles P-C4'-P energy: -65.860 tors. eta vs tors. theta energy: -150.071 Dist. restrs. and SS energy: -331.200 (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: 106 Temperature: 0.950000 Total energy: -1909.790849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.790849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.790849 (E_RNA) where: Base-Base interactions energy: -1086.481 where: short stacking energy: -427.369 Base-Backbone interact. energy: -1.289 local terms energy: -489.020392 where: bonds (distance) C4'-P energy: -87.696 bonds (distance) P-C4' energy: -98.168 flat angles C4'-P-C4' energy: -97.994 flat angles P-C4'-P energy: -67.276 tors. eta vs tors. theta energy: -137.887 Dist. restrs. and SS energy: -333.000 (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: 106 Temperature: 1.000000 Total energy: -1831.777607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.777607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.577607 (E_RNA) where: Base-Base interactions energy: -1048.087 where: short stacking energy: -435.523 Base-Backbone interact. energy: 6.411 local terms energy: -467.902046 where: bonds (distance) C4'-P energy: -89.073 bonds (distance) P-C4' energy: -80.561 flat angles C4'-P-C4' energy: -97.610 flat angles P-C4'-P energy: -53.567 tors. eta vs tors. theta energy: -147.092 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1811.895615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.895615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.495615 (E_RNA) where: Base-Base interactions energy: -1041.392 where: short stacking energy: -432.391 Base-Backbone interact. energy: 3.434 local terms energy: -480.537463 where: bonds (distance) C4'-P energy: -85.840 bonds (distance) P-C4' energy: -77.659 flat angles C4'-P-C4' energy: -105.871 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -141.076 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1752.648462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.648462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.848462 (E_RNA) where: Base-Base interactions energy: -1017.556 where: short stacking energy: -391.492 Base-Backbone interact. energy: -3.226 local terms energy: -424.066314 where: bonds (distance) C4'-P energy: -75.755 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -92.249 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -121.943 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: 106 Temperature: 1.150000 Total energy: -1578.022686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.022686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.422686 (E_RNA) where: Base-Base interactions energy: -891.112 where: short stacking energy: -339.594 Base-Backbone interact. energy: -1.633 local terms energy: -384.678126 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -72.146 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -100.687 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1567.268486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.268486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.268486 (E_RNA) where: Base-Base interactions energy: -874.259 where: short stacking energy: -371.228 Base-Backbone interact. energy: -0.974 local terms energy: -386.035501 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -83.337 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -115.817 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1497.844607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.844607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.844607 (E_RNA) where: Base-Base interactions energy: -824.877 where: short stacking energy: -317.037 Base-Backbone interact. energy: 2.582 local terms energy: -387.549882 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -88.859 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -98.049 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1442.395934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.395934 (E_RNA) where: Base-Base interactions energy: -760.769 where: short stacking energy: -314.611 Base-Backbone interact. energy: -0.017 local terms energy: -393.609960 where: bonds (distance) C4'-P energy: -67.048 bonds (distance) P-C4' energy: -79.477 flat angles C4'-P-C4' energy: -89.946 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -106.105 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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1115.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.099237 (E_RNA) where: Base-Base interactions energy: -583.932 where: short stacking energy: -234.503 Base-Backbone interact. energy: 0.741 local terms energy: -312.907661 where: bonds (distance) C4'-P energy: -71.983 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -79.894 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -59.214 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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1951.985710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.985710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.585710 (E_RNA) where: Base-Base interactions energy: -1106.416 where: short stacking energy: -463.110 Base-Backbone interact. energy: -2.646 local terms energy: -504.524209 where: bonds (distance) C4'-P energy: -91.384 bonds (distance) P-C4' energy: -83.957 flat angles C4'-P-C4' energy: -103.752 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -152.142 Dist. restrs. and SS energy: -338.400 (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: 107 Temperature: 0.950000 Total energy: -1886.341238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.341238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.341238 (E_RNA) where: Base-Base interactions energy: -1075.979 where: short stacking energy: -440.603 Base-Backbone interact. energy: 0.221 local terms energy: -486.583229 where: bonds (distance) C4'-P energy: -80.322 bonds (distance) P-C4' energy: -85.277 flat angles C4'-P-C4' energy: -100.890 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -149.497 Dist. restrs. and SS energy: -324.000 (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: 107 Temperature: 1.000000 Total energy: -1849.750588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.750588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.350588 (E_RNA) where: Base-Base interactions energy: -1041.274 where: short stacking energy: -427.594 Base-Backbone interact. energy: -2.014 local terms energy: -495.062394 where: bonds (distance) C4'-P energy: -89.113 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -71.657 tors. eta vs tors. theta energy: -149.133 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1780.960632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.960632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.960632 (E_RNA) where: Base-Base interactions energy: -1024.169 where: short stacking energy: -426.398 Base-Backbone interact. energy: 1.663 local terms energy: -452.454601 where: bonds (distance) C4'-P energy: -82.974 bonds (distance) P-C4' energy: -88.703 flat angles C4'-P-C4' energy: -89.938 flat angles P-C4'-P energy: -56.990 tors. eta vs tors. theta energy: -133.850 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: 107 Temperature: 1.100000 Total energy: -1744.247215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.247215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.647215 (E_RNA) where: Base-Base interactions energy: -1004.790 where: short stacking energy: -395.879 Base-Backbone interact. energy: 2.751 local terms energy: -423.608149 where: bonds (distance) C4'-P energy: -72.583 bonds (distance) P-C4' energy: -67.559 flat angles C4'-P-C4' energy: -86.999 flat angles P-C4'-P energy: -65.204 tors. eta vs tors. theta energy: -131.264 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1585.065061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.065061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.865061 (E_RNA) where: Base-Base interactions energy: -894.902 where: short stacking energy: -347.931 Base-Backbone interact. energy: -1.493 local terms energy: -393.469608 where: bonds (distance) C4'-P energy: -64.260 bonds (distance) P-C4' energy: -85.365 flat angles C4'-P-C4' energy: -74.176 flat angles P-C4'-P energy: -55.423 tors. eta vs tors. theta energy: -114.245 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1536.705733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.705733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.705733 (E_RNA) where: Base-Base interactions energy: -863.260 where: short stacking energy: -332.036 Base-Backbone interact. energy: -1.041 local terms energy: -384.404162 where: bonds (distance) C4'-P energy: -75.287 bonds (distance) P-C4' energy: -73.011 flat angles C4'-P-C4' energy: -91.560 flat angles P-C4'-P energy: -49.271 tors. eta vs tors. theta energy: -95.276 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: 107 Temperature: 1.250000 Total energy: -1501.170341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.170341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.570341 (E_RNA) where: Base-Base interactions energy: -870.380 where: short stacking energy: -338.953 Base-Backbone interact. energy: -2.878 local terms energy: -345.312082 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -65.972 flat angles C4'-P-C4' energy: -76.151 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -105.890 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: 107 Temperature: 1.300000 Total energy: -1403.311553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.311553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.111553 (E_RNA) where: Base-Base interactions energy: -770.374 where: short stacking energy: -313.237 Base-Backbone interact. energy: -1.148 local terms energy: -336.588963 where: bonds (distance) C4'-P energy: -73.988 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -64.406 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -84.769 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: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1114.746984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.746984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.546984 (E_RNA) where: Base-Base interactions energy: -601.060 where: short stacking energy: -231.106 Base-Backbone interact. energy: 1.163 local terms energy: -300.649977 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -79.481 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -65.900 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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1974.253242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.253242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.253242 (E_RNA) where: Base-Base interactions energy: -1135.931 where: short stacking energy: -462.201 Base-Backbone interact. energy: -0.794 local terms energy: -513.528646 where: bonds (distance) C4'-P energy: -106.627 bonds (distance) P-C4' energy: -87.522 flat angles C4'-P-C4' energy: -97.257 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -149.125 Dist. restrs. and SS energy: -324.000 (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: 108 Temperature: 0.950000 Total energy: -1864.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.040274 (E_RNA) where: Base-Base interactions energy: -1075.983 where: short stacking energy: -416.467 Base-Backbone interact. energy: -2.931 local terms energy: -474.125639 where: bonds (distance) C4'-P energy: -83.614 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -95.626 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -143.773 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1831.885502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.885502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.485502 (E_RNA) where: Base-Base interactions energy: -1057.451 where: short stacking energy: -454.225 Base-Backbone interact. energy: 1.878 local terms energy: -473.912183 where: bonds (distance) C4'-P energy: -74.293 bonds (distance) P-C4' energy: -79.711 flat angles C4'-P-C4' energy: -107.696 flat angles P-C4'-P energy: -66.434 tors. eta vs tors. theta energy: -145.778 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: 108 Temperature: 1.050000 Total energy: -1830.714137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.714137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.514137 (E_RNA) where: Base-Base interactions energy: -1052.073 where: short stacking energy: -422.096 Base-Backbone interact. energy: 0.620 local terms energy: -466.061210 where: bonds (distance) C4'-P energy: -65.531 bonds (distance) P-C4' energy: -89.820 flat angles C4'-P-C4' energy: -95.793 flat angles P-C4'-P energy: -71.445 tors. eta vs tors. theta energy: -143.472 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1771.085976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.085976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.285976 (E_RNA) where: Base-Base interactions energy: -1019.444 where: short stacking energy: -403.714 Base-Backbone interact. energy: 1.653 local terms energy: -436.495553 where: bonds (distance) C4'-P energy: -73.205 bonds (distance) P-C4' energy: -79.035 flat angles C4'-P-C4' energy: -79.705 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -136.153 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: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1600.780384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.780384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.580384 (E_RNA) where: Base-Base interactions energy: -891.736 where: short stacking energy: -360.049 Base-Backbone interact. energy: -1.437 local terms energy: -421.407981 where: bonds (distance) C4'-P energy: -74.345 bonds (distance) P-C4' energy: -78.081 flat angles C4'-P-C4' energy: -94.073 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -111.542 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: 108 Temperature: 1.200000 Total energy: -1545.238451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.238451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.038451 (E_RNA) where: Base-Base interactions energy: -836.796 where: short stacking energy: -330.467 Base-Backbone interact. energy: 0.070 local terms energy: -413.312351 where: bonds (distance) C4'-P energy: -85.972 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -98.202 flat angles P-C4'-P energy: -52.135 tors. eta vs tors. theta energy: -103.589 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1406.003151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.003151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.203151 (E_RNA) where: Base-Base interactions energy: -736.580 where: short stacking energy: -287.669 Base-Backbone interact. energy: 2.976 local terms energy: -373.598995 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -78.441 flat angles C4'-P-C4' energy: -93.640 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -78.878 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: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1426.741425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.741425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.541425 (E_RNA) where: Base-Base interactions energy: -761.044 where: short stacking energy: -294.637 Base-Backbone interact. energy: 4.760 local terms energy: -357.257262 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -55.108 flat angles C4'-P-C4' energy: -86.520 flat angles P-C4'-P energy: -56.456 tors. eta vs tors. theta energy: -93.355 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: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1105.842367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.842367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.442367 (E_RNA) where: Base-Base interactions energy: -587.517 where: short stacking energy: -236.441 Base-Backbone interact. energy: 6.268 local terms energy: -321.193907 where: bonds (distance) C4'-P energy: -64.235 bonds (distance) P-C4' energy: -80.160 flat angles C4'-P-C4' energy: -79.676 flat angles P-C4'-P energy: -50.749 tors. eta vs tors. theta energy: -46.373 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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1945.033147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.033147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.833147 (E_RNA) where: Base-Base interactions energy: -1120.251 where: short stacking energy: -454.728 Base-Backbone interact. energy: -5.160 local terms energy: -497.422694 where: bonds (distance) C4'-P energy: -92.401 bonds (distance) P-C4' energy: -83.348 flat angles C4'-P-C4' energy: -97.870 flat angles P-C4'-P energy: -74.739 tors. eta vs tors. theta energy: -149.065 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1878.771052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.771052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.571052 (E_RNA) where: Base-Base interactions energy: -1088.921 where: short stacking energy: -427.367 Base-Backbone interact. energy: -4.042 local terms energy: -472.608548 where: bonds (distance) C4'-P energy: -92.891 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -99.675 flat angles P-C4'-P energy: -65.570 tors. eta vs tors. theta energy: -140.312 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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1779.808196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.808196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.008196 (E_RNA) where: Base-Base interactions energy: -1025.846 where: short stacking energy: -415.184 Base-Backbone interact. energy: 0.165 local terms energy: -446.327387 where: bonds (distance) C4'-P energy: -66.213 bonds (distance) P-C4' energy: -89.015 flat angles C4'-P-C4' energy: -100.476 flat angles P-C4'-P energy: -67.635 tors. eta vs tors. theta energy: -122.989 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: 109 Temperature: 1.050000 Total energy: -1824.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.918081 (E_RNA) where: Base-Base interactions energy: -1050.246 where: short stacking energy: -447.245 Base-Backbone interact. energy: -1.170 local terms energy: -449.502321 where: bonds (distance) C4'-P energy: -73.211 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -69.514 tors. eta vs tors. theta energy: -138.343 Dist. restrs. and SS energy: -324.000 (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: 109 Temperature: 1.100000 Total energy: -1736.612647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.812647 (E_RNA) where: Base-Base interactions energy: -989.203 where: short stacking energy: -378.476 Base-Backbone interact. energy: -1.074 local terms energy: -438.535351 where: bonds (distance) C4'-P energy: -70.507 bonds (distance) P-C4' energy: -90.050 flat angles C4'-P-C4' energy: -91.355 flat angles P-C4'-P energy: -63.906 tors. eta vs tors. theta energy: -122.716 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1607.573199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.573199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.573199 (E_RNA) where: Base-Base interactions energy: -913.597 where: short stacking energy: -350.235 Base-Backbone interact. energy: -1.760 local terms energy: -413.216459 where: bonds (distance) C4'-P energy: -73.015 bonds (distance) P-C4' energy: -84.219 flat angles C4'-P-C4' energy: -85.908 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -109.693 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: 109 Temperature: 1.200000 Total energy: -1567.418745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.418745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.818745 (E_RNA) where: Base-Base interactions energy: -875.434 where: short stacking energy: -331.283 Base-Backbone interact. energy: -0.938 local terms energy: -390.446667 where: bonds (distance) C4'-P energy: -64.648 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -94.187 flat angles P-C4'-P energy: -52.815 tors. eta vs tors. theta energy: -105.166 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1535.721250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.721250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.321250 (E_RNA) where: Base-Base interactions energy: -814.774 where: short stacking energy: -334.589 Base-Backbone interact. energy: -0.130 local terms energy: -409.417441 where: bonds (distance) C4'-P energy: -76.909 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -87.390 flat angles P-C4'-P energy: -60.954 tors. eta vs tors. theta energy: -106.158 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1468.165662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.165662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.765662 (E_RNA) where: Base-Base interactions energy: -794.015 where: short stacking energy: -305.954 Base-Backbone interact. energy: 0.722 local terms energy: -363.473454 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -70.169 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -96.157 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1110.645218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.645218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.045218 (E_RNA) where: Base-Base interactions energy: -583.470 where: short stacking energy: -219.911 Base-Backbone interact. energy: -2.072 local terms energy: -305.503049 where: bonds (distance) C4'-P energy: -76.626 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -47.129 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1938.146967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.146967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.546967 (E_RNA) where: Base-Base interactions energy: -1098.998 where: short stacking energy: -455.885 Base-Backbone interact. energy: 1.325 local terms energy: -512.874238 where: bonds (distance) C4'-P energy: -99.273 bonds (distance) P-C4' energy: -85.649 flat angles C4'-P-C4' energy: -102.236 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -149.418 Dist. restrs. and SS energy: -327.600 (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: 110 Temperature: 0.950000 Total energy: -1876.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.361086 (E_RNA) where: Base-Base interactions energy: -1069.123 where: short stacking energy: -441.497 Base-Backbone interact. energy: 0.022 local terms energy: -489.260968 where: bonds (distance) C4'-P energy: -81.565 bonds (distance) P-C4' energy: -87.763 flat angles C4'-P-C4' energy: -100.356 flat angles P-C4'-P energy: -74.941 tors. eta vs tors. theta energy: -144.636 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: 110 Temperature: 1.000000 Total energy: -1845.832281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.832281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.832281 (E_RNA) where: Base-Base interactions energy: -1038.078 where: short stacking energy: -425.344 Base-Backbone interact. energy: -1.455 local terms energy: -482.299206 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -95.108 flat angles C4'-P-C4' energy: -100.037 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -145.316 Dist. restrs. and SS energy: -324.000 (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: 110 Temperature: 1.050000 Total energy: -1772.834651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.834651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.034651 (E_RNA) where: Base-Base interactions energy: -1036.609 where: short stacking energy: -407.699 Base-Backbone interact. energy: 8.159 local terms energy: -436.585089 where: bonds (distance) C4'-P energy: -81.139 bonds (distance) P-C4' energy: -76.978 flat angles C4'-P-C4' energy: -97.791 flat angles P-C4'-P energy: -54.468 tors. eta vs tors. theta energy: -126.208 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: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1746.701286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.701286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.101286 (E_RNA) where: Base-Base interactions energy: -1011.313 where: short stacking energy: -407.407 Base-Backbone interact. energy: -0.062 local terms energy: -425.726503 where: bonds (distance) C4'-P energy: -83.300 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -93.692 flat angles P-C4'-P energy: -54.356 tors. eta vs tors. theta energy: -130.588 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: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1633.310502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.310502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.510502 (E_RNA) where: Base-Base interactions energy: -920.766 where: short stacking energy: -347.179 Base-Backbone interact. energy: -1.183 local terms energy: -403.561480 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -77.772 flat angles C4'-P-C4' energy: -89.757 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -108.882 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: 110 Temperature: 1.200000 Total energy: -1548.112481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.112481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.912481 (E_RNA) where: Base-Base interactions energy: -873.105 where: short stacking energy: -319.110 Base-Backbone interact. energy: 5.116 local terms energy: -384.923440 where: bonds (distance) C4'-P energy: -69.510 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -84.363 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -103.309 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: 110 Temperature: 1.250000 Total energy: -1428.102585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.102585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.702585 (E_RNA) where: Base-Base interactions energy: -767.534 where: short stacking energy: -294.104 Base-Backbone interact. energy: -0.246 local terms energy: -366.922545 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -79.186 flat angles C4'-P-C4' energy: -86.603 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -88.447 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1496.239318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.239318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.239318 (E_RNA) where: Base-Base interactions energy: -840.406 where: short stacking energy: -322.842 Base-Backbone interact. energy: -0.979 local terms energy: -357.853882 where: bonds (distance) C4'-P energy: -64.557 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -76.995 flat angles P-C4'-P energy: -57.819 tors. eta vs tors. theta energy: -99.481 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1139.156811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.156811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.756811 (E_RNA) where: Base-Base interactions energy: -617.257 where: short stacking energy: -245.781 Base-Backbone interact. energy: -0.310 local terms energy: -300.189809 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -73.496 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -62.478 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1925.464864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.464864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.064864 (E_RNA) where: Base-Base interactions energy: -1099.766 where: short stacking energy: -453.462 Base-Backbone interact. energy: -6.511 local terms energy: -489.787414 where: bonds (distance) C4'-P energy: -82.646 bonds (distance) P-C4' energy: -93.968 flat angles C4'-P-C4' energy: -92.523 flat angles P-C4'-P energy: -72.454 tors. eta vs tors. theta energy: -148.196 Dist. restrs. and SS energy: -329.400 (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: 111 Temperature: 0.950000 Total energy: -1887.668246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.668246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.868246 (E_RNA) where: Base-Base interactions energy: -1113.209 where: short stacking energy: -469.886 Base-Backbone interact. energy: 0.720 local terms energy: -458.379454 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -71.909 flat angles C4'-P-C4' energy: -97.839 flat angles P-C4'-P energy: -65.385 tors. eta vs tors. theta energy: -150.691 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1858.763121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.763121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.363121 (E_RNA) where: Base-Base interactions energy: -1056.144 where: short stacking energy: -450.702 Base-Backbone interact. energy: -0.469 local terms energy: -481.750284 where: bonds (distance) C4'-P energy: -84.272 bonds (distance) P-C4' energy: -80.919 flat angles C4'-P-C4' energy: -104.744 flat angles P-C4'-P energy: -64.815 tors. eta vs tors. theta energy: -147.001 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1753.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.374954 (E_RNA) where: Base-Base interactions energy: -982.462 where: short stacking energy: -408.907 Base-Backbone interact. energy: 2.513 local terms energy: -471.425863 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -95.594 flat angles P-C4'-P energy: -63.870 tors. eta vs tors. theta energy: -136.595 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: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1743.577867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.577867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.377867 (E_RNA) where: Base-Base interactions energy: -1000.945 where: short stacking energy: -401.735 Base-Backbone interact. energy: -2.053 local terms energy: -436.379319 where: bonds (distance) C4'-P energy: -80.428 bonds (distance) P-C4' energy: -80.305 flat angles C4'-P-C4' energy: -85.465 flat angles P-C4'-P energy: -58.575 tors. eta vs tors. theta energy: -131.606 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1604.111853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.111853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.111853 (E_RNA) where: Base-Base interactions energy: -887.739 where: short stacking energy: -364.041 Base-Backbone interact. energy: 2.002 local terms energy: -421.374282 where: bonds (distance) C4'-P energy: -70.733 bonds (distance) P-C4' energy: -84.814 flat angles C4'-P-C4' energy: -91.850 flat angles P-C4'-P energy: -53.314 tors. eta vs tors. theta energy: -120.663 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1544.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.441669 (E_RNA) where: Base-Base interactions energy: -861.506 where: short stacking energy: -343.787 Base-Backbone interact. energy: 0.041 local terms energy: -394.976794 where: bonds (distance) C4'-P energy: -72.973 bonds (distance) P-C4' energy: -78.109 flat angles C4'-P-C4' energy: -85.662 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -103.056 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: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1444.954580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.954580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.154580 (E_RNA) where: Base-Base interactions energy: -762.433 where: short stacking energy: -303.932 Base-Backbone interact. energy: 1.120 local terms energy: -375.841934 where: bonds (distance) C4'-P energy: -65.592 bonds (distance) P-C4' energy: -69.202 flat angles C4'-P-C4' energy: -91.903 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -85.813 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1385.431847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.431847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.831847 (E_RNA) where: Base-Base interactions energy: -746.696 where: short stacking energy: -297.320 Base-Backbone interact. energy: -0.199 local terms energy: -337.937219 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -78.116 flat angles P-C4'-P energy: -52.640 tors. eta vs tors. theta energy: -79.818 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: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1147.108473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.108473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.108473 (E_RNA) where: Base-Base interactions energy: -644.193 where: short stacking energy: -257.895 Base-Backbone interact. energy: 3.463 local terms energy: -290.378265 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -64.971 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1942.299784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.299784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.499784 (E_RNA) where: Base-Base interactions energy: -1132.952 where: short stacking energy: -450.704 Base-Backbone interact. energy: -1.844 local terms energy: -490.703672 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -78.060 flat angles C4'-P-C4' energy: -103.340 flat angles P-C4'-P energy: -75.269 tors. eta vs tors. theta energy: -140.941 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: 112 Temperature: 0.950000 Total energy: -1908.222613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.422613 (E_RNA) where: Base-Base interactions energy: -1104.167 where: short stacking energy: -445.872 Base-Backbone interact. energy: -1.611 local terms energy: -485.644014 where: bonds (distance) C4'-P energy: -81.052 bonds (distance) P-C4' energy: -81.220 flat angles C4'-P-C4' energy: -103.825 flat angles P-C4'-P energy: -74.041 tors. eta vs tors. theta energy: -145.507 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1866.981250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.581250 (E_RNA) where: Base-Base interactions energy: -1052.797 where: short stacking energy: -442.251 Base-Backbone interact. energy: -2.999 local terms energy: -481.785153 where: bonds (distance) C4'-P energy: -85.670 bonds (distance) P-C4' energy: -88.263 flat angles C4'-P-C4' energy: -96.178 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -152.612 Dist. restrs. and SS energy: -329.400 (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: 112 Temperature: 1.050000 Total energy: -1765.374362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.374362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.774362 (E_RNA) where: Base-Base interactions energy: -1047.550 where: short stacking energy: -406.875 Base-Backbone interact. energy: 5.748 local terms energy: -422.972609 where: bonds (distance) C4'-P energy: -78.918 bonds (distance) P-C4' energy: -84.048 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -60.074 tors. eta vs tors. theta energy: -124.893 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: 112 Temperature: 1.100000 Total energy: -1739.186729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.186729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.786729 (E_RNA) where: Base-Base interactions energy: -1002.175 where: short stacking energy: -414.466 Base-Backbone interact. energy: -0.979 local terms energy: -433.632410 where: bonds (distance) C4'-P energy: -79.760 bonds (distance) P-C4' energy: -77.325 flat angles C4'-P-C4' energy: -91.211 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -126.573 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1617.741051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.741051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.541051 (E_RNA) where: Base-Base interactions energy: -890.274 where: short stacking energy: -367.343 Base-Backbone interact. energy: -0.932 local terms energy: -413.335330 where: bonds (distance) C4'-P energy: -77.657 bonds (distance) P-C4' energy: -76.113 flat angles C4'-P-C4' energy: -76.257 flat angles P-C4'-P energy: -63.112 tors. eta vs tors. theta energy: -120.195 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1538.326219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.326219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.126219 (E_RNA) where: Base-Base interactions energy: -874.251 where: short stacking energy: -339.843 Base-Backbone interact. energy: -2.845 local terms energy: -375.029709 where: bonds (distance) C4'-P energy: -65.711 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -83.710 flat angles P-C4'-P energy: -53.814 tors. eta vs tors. theta energy: -98.345 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: 112 Temperature: 1.250000 Total energy: -1458.684225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.684225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.284225 (E_RNA) where: Base-Base interactions energy: -788.374 where: short stacking energy: -315.131 Base-Backbone interact. energy: 1.501 local terms energy: -387.411593 where: bonds (distance) C4'-P energy: -65.445 bonds (distance) P-C4' energy: -74.584 flat angles C4'-P-C4' energy: -84.531 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -97.340 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: 112 Temperature: 1.300000 Total energy: -1429.532064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.532064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.332064 (E_RNA) where: Base-Base interactions energy: -756.803 where: short stacking energy: -290.479 Base-Backbone interact. energy: 1.993 local terms energy: -370.522166 where: bonds (distance) C4'-P energy: -82.693 bonds (distance) P-C4' energy: -71.965 flat angles C4'-P-C4' energy: -76.179 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -95.360 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1160.744364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.744364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.744364 (E_RNA) where: Base-Base interactions energy: -617.801 where: short stacking energy: -244.072 Base-Backbone interact. energy: 1.563 local terms energy: -319.506362 where: bonds (distance) C4'-P energy: -73.482 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -71.177 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -50.865 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: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1930.401267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.401267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.401267 (E_RNA) where: Base-Base interactions energy: -1138.345 where: short stacking energy: -458.850 Base-Backbone interact. energy: -3.144 local terms energy: -473.912216 where: bonds (distance) C4'-P energy: -80.934 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -94.141 flat angles P-C4'-P energy: -67.753 tors. eta vs tors. theta energy: -144.470 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: 113 Temperature: 0.950000 Total energy: -1903.944110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.944110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.744110 (E_RNA) where: Base-Base interactions energy: -1118.189 where: short stacking energy: -467.267 Base-Backbone interact. energy: 0.939 local terms energy: -473.493823 where: bonds (distance) C4'-P energy: -79.161 bonds (distance) P-C4' energy: -78.029 flat angles C4'-P-C4' energy: -106.381 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -149.726 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1871.157182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.157182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.557182 (E_RNA) where: Base-Base interactions energy: -1082.046 where: short stacking energy: -446.893 Base-Backbone interact. energy: 1.604 local terms energy: -472.116045 where: bonds (distance) C4'-P energy: -80.337 bonds (distance) P-C4' energy: -81.647 flat angles C4'-P-C4' energy: -100.590 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -146.834 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1783.517687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.517687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.917687 (E_RNA) where: Base-Base interactions energy: -1030.538 where: short stacking energy: -414.172 Base-Backbone interact. energy: 0.241 local terms energy: -443.620617 where: bonds (distance) C4'-P energy: -72.511 bonds (distance) P-C4' energy: -79.350 flat angles C4'-P-C4' energy: -95.549 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -132.210 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1766.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.694439 (E_RNA) where: Base-Base interactions energy: -1009.043 where: short stacking energy: -406.551 Base-Backbone interact. energy: -2.180 local terms energy: -449.471093 where: bonds (distance) C4'-P energy: -70.891 bonds (distance) P-C4' energy: -86.167 flat angles C4'-P-C4' energy: -102.954 flat angles P-C4'-P energy: -61.140 tors. eta vs tors. theta energy: -128.319 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: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1612.265296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.265296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.065296 (E_RNA) where: Base-Base interactions energy: -875.603 where: short stacking energy: -339.210 Base-Backbone interact. energy: -0.576 local terms energy: -422.886400 where: bonds (distance) C4'-P energy: -76.100 bonds (distance) P-C4' energy: -81.930 flat angles C4'-P-C4' energy: -87.106 flat angles P-C4'-P energy: -61.110 tors. eta vs tors. theta energy: -116.642 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: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1565.867128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.867128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.467128 (E_RNA) where: Base-Base interactions energy: -850.306 where: short stacking energy: -327.466 Base-Backbone interact. energy: 0.369 local terms energy: -413.530281 where: bonds (distance) C4'-P energy: -95.570 bonds (distance) P-C4' energy: -77.102 flat angles C4'-P-C4' energy: -86.321 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -98.256 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1477.580344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.580344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.180344 (E_RNA) where: Base-Base interactions energy: -786.280 where: short stacking energy: -303.708 Base-Backbone interact. energy: -0.973 local terms energy: -387.926843 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -75.368 flat angles C4'-P-C4' energy: -92.833 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -92.840 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: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1403.019607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.019607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.019607 (E_RNA) where: Base-Base interactions energy: -732.708 where: short stacking energy: -298.789 Base-Backbone interact. energy: -1.119 local terms energy: -372.192707 where: bonds (distance) C4'-P energy: -75.723 bonds (distance) P-C4' energy: -79.278 flat angles C4'-P-C4' energy: -81.388 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -89.468 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1133.130773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.130773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.330773 (E_RNA) where: Base-Base interactions energy: -620.544 where: short stacking energy: -266.114 Base-Backbone interact. energy: -3.869 local terms energy: -299.917624 where: bonds (distance) C4'-P energy: -71.208 bonds (distance) P-C4' energy: -54.437 flat angles C4'-P-C4' energy: -65.903 flat angles P-C4'-P energy: -47.121 tors. eta vs tors. theta energy: -61.249 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1948.174090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.174090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.374090 (E_RNA) where: Base-Base interactions energy: -1127.039 where: short stacking energy: -478.873 Base-Backbone interact. energy: -0.388 local terms energy: -494.947307 where: bonds (distance) C4'-P energy: -82.570 bonds (distance) P-C4' energy: -87.325 flat angles C4'-P-C4' energy: -109.852 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -143.216 Dist. restrs. and SS energy: -325.800 (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: 114 Temperature: 0.950000 Total energy: -1899.157747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.157747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.957747 (E_RNA) where: Base-Base interactions energy: -1094.905 where: short stacking energy: -456.198 Base-Backbone interact. energy: -2.466 local terms energy: -488.587064 where: bonds (distance) C4'-P energy: -82.190 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -105.436 flat angles P-C4'-P energy: -79.001 tors. eta vs tors. theta energy: -141.412 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: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1871.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.678968 (E_RNA) where: Base-Base interactions energy: -1106.840 where: short stacking energy: -452.046 Base-Backbone interact. energy: 0.147 local terms energy: -460.986938 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -78.090 flat angles C4'-P-C4' energy: -95.888 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -145.726 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1805.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.061116 (E_RNA) where: Base-Base interactions energy: -1027.930 where: short stacking energy: -421.631 Base-Backbone interact. energy: 3.002 local terms energy: -465.132965 where: bonds (distance) C4'-P energy: -80.642 bonds (distance) P-C4' energy: -87.943 flat angles C4'-P-C4' energy: -101.667 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -133.002 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: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1755.268684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.268684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.268684 (E_RNA) where: Base-Base interactions energy: -1023.397 where: short stacking energy: -384.808 Base-Backbone interact. energy: 0.247 local terms energy: -426.118683 where: bonds (distance) C4'-P energy: -76.569 bonds (distance) P-C4' energy: -77.145 flat angles C4'-P-C4' energy: -98.562 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -125.121 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: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1576.822410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.822410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.622410 (E_RNA) where: Base-Base interactions energy: -868.461 where: short stacking energy: -344.766 Base-Backbone interact. energy: 5.615 local terms energy: -400.776391 where: bonds (distance) C4'-P energy: -84.300 bonds (distance) P-C4' energy: -61.964 flat angles C4'-P-C4' energy: -89.349 flat angles P-C4'-P energy: -56.335 tors. eta vs tors. theta energy: -108.828 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: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1570.194344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.194344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.794344 (E_RNA) where: Base-Base interactions energy: -880.431 where: short stacking energy: -359.397 Base-Backbone interact. energy: -2.081 local terms energy: -394.282566 where: bonds (distance) C4'-P energy: -71.635 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -101.874 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1500.411140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.411140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.811140 (E_RNA) where: Base-Base interactions energy: -819.807 where: short stacking energy: -334.768 Base-Backbone interact. energy: 1.004 local terms energy: -381.008032 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -75.181 flat angles C4'-P-C4' energy: -91.262 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -102.067 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1416.972010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.972010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.172010 (E_RNA) where: Base-Base interactions energy: -744.453 where: short stacking energy: -286.459 Base-Backbone interact. energy: -3.661 local terms energy: -370.057859 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -77.488 flat angles C4'-P-C4' energy: -69.591 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -94.983 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: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1160.377137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.977137 (E_RNA) where: Base-Base interactions energy: -615.194 where: short stacking energy: -253.408 Base-Backbone interact. energy: -1.324 local terms energy: -313.458824 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -73.949 flat angles C4'-P-C4' energy: -75.526 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -66.827 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1931.307829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.307829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.507829 (E_RNA) where: Base-Base interactions energy: -1106.719 where: short stacking energy: -467.690 Base-Backbone interact. energy: -1.152 local terms energy: -506.636403 where: bonds (distance) C4'-P energy: -98.901 bonds (distance) P-C4' energy: -95.021 flat angles C4'-P-C4' energy: -99.754 flat angles P-C4'-P energy: -67.121 tors. eta vs tors. theta energy: -145.839 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1885.719617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.119617 (E_RNA) where: Base-Base interactions energy: -1089.220 where: short stacking energy: -431.523 Base-Backbone interact. energy: 0.163 local terms energy: -496.062140 where: bonds (distance) C4'-P energy: -85.695 bonds (distance) P-C4' energy: -90.591 flat angles C4'-P-C4' energy: -106.964 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -145.196 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: 115 Temperature: 1.000000 Total energy: -1841.071218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.271218 (E_RNA) where: Base-Base interactions energy: -1063.644 where: short stacking energy: -444.553 Base-Backbone interact. energy: -1.579 local terms energy: -459.048626 where: bonds (distance) C4'-P energy: -69.465 bonds (distance) P-C4' energy: -81.246 flat angles C4'-P-C4' energy: -91.691 flat angles P-C4'-P energy: -79.739 tors. eta vs tors. theta energy: -136.907 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: 115 Temperature: 1.050000 Total energy: -1757.162920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.162920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.562920 (E_RNA) where: Base-Base interactions energy: -1006.533 where: short stacking energy: -399.800 Base-Backbone interact. energy: -0.052 local terms energy: -440.978455 where: bonds (distance) C4'-P energy: -81.450 bonds (distance) P-C4' energy: -78.488 flat angles C4'-P-C4' energy: -95.785 flat angles P-C4'-P energy: -64.429 tors. eta vs tors. theta energy: -120.827 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1752.987681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.987681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.387681 (E_RNA) where: Base-Base interactions energy: -1009.866 where: short stacking energy: -396.757 Base-Backbone interact. energy: -0.133 local terms energy: -442.388961 where: bonds (distance) C4'-P energy: -65.859 bonds (distance) P-C4' energy: -78.920 flat angles C4'-P-C4' energy: -98.663 flat angles P-C4'-P energy: -68.555 tors. eta vs tors. theta energy: -130.392 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1563.829411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.829411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.029411 (E_RNA) where: Base-Base interactions energy: -875.901 where: short stacking energy: -331.877 Base-Backbone interact. energy: 6.805 local terms energy: -395.933418 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -74.565 flat angles C4'-P-C4' energy: -86.972 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -110.094 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: 115 Temperature: 1.200000 Total energy: -1530.624046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.624046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.424046 (E_RNA) where: Base-Base interactions energy: -863.461 where: short stacking energy: -337.487 Base-Backbone interact. energy: -0.399 local terms energy: -371.563973 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -71.868 flat angles C4'-P-C4' energy: -80.898 flat angles P-C4'-P energy: -54.295 tors. eta vs tors. theta energy: -94.194 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: 115 Temperature: 1.250000 Total energy: -1483.578472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.578472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.778472 (E_RNA) where: Base-Base interactions energy: -794.348 where: short stacking energy: -305.093 Base-Backbone interact. energy: -1.504 local terms energy: -379.925722 where: bonds (distance) C4'-P energy: -69.620 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -105.751 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1367.056086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.056086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.456086 (E_RNA) where: Base-Base interactions energy: -743.692 where: short stacking energy: -305.293 Base-Backbone interact. energy: -3.559 local terms energy: -337.204951 where: bonds (distance) C4'-P energy: -66.835 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -69.973 flat angles P-C4'-P energy: -52.070 tors. eta vs tors. theta energy: -86.441 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1140.640779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.640779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.440779 (E_RNA) where: Base-Base interactions energy: -608.253 where: short stacking energy: -254.767 Base-Backbone interact. energy: -0.746 local terms energy: -308.441695 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -77.414 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -62.575 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1932.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.159576 (E_RNA) where: Base-Base interactions energy: -1114.167 where: short stacking energy: -451.771 Base-Backbone interact. energy: -1.586 local terms energy: -492.406750 where: bonds (distance) C4'-P energy: -85.054 bonds (distance) P-C4' energy: -84.286 flat angles C4'-P-C4' energy: -102.386 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -148.064 Dist. restrs. and SS energy: -324.000 (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: 116 Temperature: 0.950000 Total energy: -1888.709932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.709932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.909932 (E_RNA) where: Base-Base interactions energy: -1078.061 where: short stacking energy: -431.221 Base-Backbone interact. energy: -1.079 local terms energy: -483.770185 where: bonds (distance) C4'-P energy: -86.850 bonds (distance) P-C4' energy: -90.081 flat angles C4'-P-C4' energy: -91.078 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -143.005 Dist. restrs. and SS energy: -325.800 (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: 116 Temperature: 1.000000 Total energy: -1831.864327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.864327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.864327 (E_RNA) where: Base-Base interactions energy: -1058.873 where: short stacking energy: -438.856 Base-Backbone interact. energy: -2.159 local terms energy: -446.832859 where: bonds (distance) C4'-P energy: -56.592 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -92.200 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -142.672 Dist. restrs. and SS energy: -324.000 (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: 116 Temperature: 1.050000 Total energy: -1785.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.553281 (E_RNA) where: Base-Base interactions energy: -1043.982 where: short stacking energy: -417.240 Base-Backbone interact. energy: 4.835 local terms energy: -445.405867 where: bonds (distance) C4'-P energy: -73.044 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -97.219 flat angles P-C4'-P energy: -62.792 tors. eta vs tors. theta energy: -134.208 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1734.492576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.492576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.892576 (E_RNA) where: Base-Base interactions energy: -971.247 where: short stacking energy: -401.054 Base-Backbone interact. energy: -1.557 local terms energy: -452.088413 where: bonds (distance) C4'-P energy: -79.230 bonds (distance) P-C4' energy: -78.030 flat angles C4'-P-C4' energy: -96.415 flat angles P-C4'-P energy: -59.731 tors. eta vs tors. theta energy: -138.683 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1580.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.201463 (E_RNA) where: Base-Base interactions energy: -871.125 where: short stacking energy: -341.279 Base-Backbone interact. energy: 0.636 local terms energy: -405.712527 where: bonds (distance) C4'-P energy: -72.103 bonds (distance) P-C4' energy: -90.236 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -100.947 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1584.833408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.833408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.033408 (E_RNA) where: Base-Base interactions energy: -883.179 where: short stacking energy: -357.073 Base-Backbone interact. energy: -3.731 local terms energy: -417.123656 where: bonds (distance) C4'-P energy: -78.841 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -89.490 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -111.905 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: 116 Temperature: 1.250000 Total energy: -1506.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.965323 (E_RNA) where: Base-Base interactions energy: -833.959 where: short stacking energy: -332.254 Base-Backbone interact. energy: 0.389 local terms energy: -377.395630 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -84.985 flat angles P-C4'-P energy: -58.062 tors. eta vs tors. theta energy: -99.486 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1362.801325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.801325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.401325 (E_RNA) where: Base-Base interactions energy: -734.573 where: short stacking energy: -282.705 Base-Backbone interact. energy: -2.294 local terms energy: -332.534753 where: bonds (distance) C4'-P energy: -76.861 bonds (distance) P-C4' energy: -64.478 flat angles C4'-P-C4' energy: -76.835 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -76.793 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1121.167174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.167174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.567174 (E_RNA) where: Base-Base interactions energy: -582.006 where: short stacking energy: -239.473 Base-Backbone interact. energy: -0.685 local terms energy: -318.875948 where: bonds (distance) C4'-P energy: -75.286 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -79.379 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -48.074 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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1939.950334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.950334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.350334 (E_RNA) where: Base-Base interactions energy: -1126.552 where: short stacking energy: -458.052 Base-Backbone interact. energy: -2.595 local terms energy: -483.203009 where: bonds (distance) C4'-P energy: -78.040 bonds (distance) P-C4' energy: -75.955 flat angles C4'-P-C4' energy: -109.012 flat angles P-C4'-P energy: -75.774 tors. eta vs tors. theta energy: -144.421 Dist. restrs. and SS energy: -327.600 (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: 117 Temperature: 0.950000 Total energy: -1894.732242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.732242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.132242 (E_RNA) where: Base-Base interactions energy: -1076.598 where: short stacking energy: -444.410 Base-Backbone interact. energy: 0.344 local terms energy: -508.878194 where: bonds (distance) C4'-P energy: -89.284 bonds (distance) P-C4' energy: -95.102 flat angles C4'-P-C4' energy: -100.667 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -147.776 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: 117 Temperature: 1.000000 Total energy: -1839.137239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.137239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.937239 (E_RNA) where: Base-Base interactions energy: -1072.141 where: short stacking energy: -442.908 Base-Backbone interact. energy: -2.217 local terms energy: -451.579992 where: bonds (distance) C4'-P energy: -83.018 bonds (distance) P-C4' energy: -82.353 flat angles C4'-P-C4' energy: -90.378 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -140.447 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1789.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.925171 (E_RNA) where: Base-Base interactions energy: -1048.709 where: short stacking energy: -438.661 Base-Backbone interact. energy: 2.324 local terms energy: -437.539618 where: bonds (distance) C4'-P energy: -77.795 bonds (distance) P-C4' energy: -71.453 flat angles C4'-P-C4' energy: -98.715 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -130.783 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: 117 Temperature: 1.100000 Total energy: -1725.549883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.549883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.549883 (E_RNA) where: Base-Base interactions energy: -961.980 where: short stacking energy: -378.423 Base-Backbone interact. energy: 0.497 local terms energy: -449.066578 where: bonds (distance) C4'-P energy: -78.011 bonds (distance) P-C4' energy: -88.215 flat angles C4'-P-C4' energy: -93.983 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -130.392 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1606.974211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.974211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.174211 (E_RNA) where: Base-Base interactions energy: -868.568 where: short stacking energy: -351.567 Base-Backbone interact. energy: -1.918 local terms energy: -428.688309 where: bonds (distance) C4'-P energy: -82.795 bonds (distance) P-C4' energy: -88.366 flat angles C4'-P-C4' energy: -85.486 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -112.493 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: 117 Temperature: 1.200000 Total energy: -1575.727861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.727861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.327861 (E_RNA) where: Base-Base interactions energy: -888.998 where: short stacking energy: -352.131 Base-Backbone interact. energy: 0.866 local terms energy: -385.195858 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -104.824 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: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1484.729329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.729329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.129329 (E_RNA) where: Base-Base interactions energy: -813.349 where: short stacking energy: -314.515 Base-Backbone interact. energy: -1.318 local terms energy: -378.461934 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -68.697 flat angles C4'-P-C4' energy: -81.407 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -110.498 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1455.021080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.021080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.021080 (E_RNA) where: Base-Base interactions energy: -793.083 where: short stacking energy: -325.355 Base-Backbone interact. energy: -3.120 local terms energy: -370.818421 where: bonds (distance) C4'-P energy: -61.360 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -90.941 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -105.948 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1103.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.171460 (E_RNA) where: Base-Base interactions energy: -607.803 where: short stacking energy: -256.208 Base-Backbone interact. energy: 3.474 local terms energy: -297.842527 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -74.264 flat angles C4'-P-C4' energy: -73.210 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -60.251 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: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1936.777481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.777481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.177481 (E_RNA) where: Base-Base interactions energy: -1123.651 where: short stacking energy: -459.254 Base-Backbone interact. energy: -2.097 local terms energy: -501.428838 where: bonds (distance) C4'-P energy: -93.041 bonds (distance) P-C4' energy: -92.285 flat angles C4'-P-C4' energy: -104.857 flat angles P-C4'-P energy: -61.591 tors. eta vs tors. theta energy: -149.654 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1904.792850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.792850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.392850 (E_RNA) where: Base-Base interactions energy: -1087.706 where: short stacking energy: -433.248 Base-Backbone interact. energy: -2.982 local terms energy: -493.704936 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -94.507 flat angles C4'-P-C4' energy: -102.723 flat angles P-C4'-P energy: -66.357 tors. eta vs tors. theta energy: -145.876 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1855.829146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.829146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.229146 (E_RNA) where: Base-Base interactions energy: -1055.470 where: short stacking energy: -438.244 Base-Backbone interact. energy: -0.643 local terms energy: -481.115765 where: bonds (distance) C4'-P energy: -86.842 bonds (distance) P-C4' energy: -91.012 flat angles C4'-P-C4' energy: -105.940 flat angles P-C4'-P energy: -59.922 tors. eta vs tors. theta energy: -137.400 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1803.877678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.877678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.277678 (E_RNA) where: Base-Base interactions energy: -1044.619 where: short stacking energy: -430.070 Base-Backbone interact. energy: 2.688 local terms energy: -452.346571 where: bonds (distance) C4'-P energy: -90.904 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -132.233 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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1719.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.106466 (E_RNA) where: Base-Base interactions energy: -1002.971 where: short stacking energy: -397.823 Base-Backbone interact. energy: -1.425 local terms energy: -414.709947 where: bonds (distance) C4'-P energy: -70.736 bonds (distance) P-C4' energy: -73.493 flat angles C4'-P-C4' energy: -102.522 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -116.353 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: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1630.930036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.930036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.930036 (E_RNA) where: Base-Base interactions energy: -898.831 where: short stacking energy: -357.056 Base-Backbone interact. energy: -0.973 local terms energy: -416.125947 where: bonds (distance) C4'-P energy: -86.606 bonds (distance) P-C4' energy: -76.891 flat angles C4'-P-C4' energy: -91.117 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -104.452 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1583.511420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.511420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.311420 (E_RNA) where: Base-Base interactions energy: -887.259 where: short stacking energy: -359.251 Base-Backbone interact. energy: 0.060 local terms energy: -401.112000 where: bonds (distance) C4'-P energy: -75.747 bonds (distance) P-C4' energy: -76.301 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -51.246 tors. eta vs tors. theta energy: -110.071 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: 118 Temperature: 1.250000 Total energy: -1527.349483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.349483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.549483 (E_RNA) where: Base-Base interactions energy: -838.685 where: short stacking energy: -325.598 Base-Backbone interact. energy: 6.953 local terms energy: -396.817685 where: bonds (distance) C4'-P energy: -80.243 bonds (distance) P-C4' energy: -74.555 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -54.752 tors. eta vs tors. theta energy: -109.018 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1403.980813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.980813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.780813 (E_RNA) where: Base-Base interactions energy: -762.994 where: short stacking energy: -284.206 Base-Backbone interact. energy: -2.199 local terms energy: -343.587853 where: bonds (distance) C4'-P energy: -67.217 bonds (distance) P-C4' energy: -62.773 flat angles C4'-P-C4' energy: -77.316 flat angles P-C4'-P energy: -57.018 tors. eta vs tors. theta energy: -79.264 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1067.724177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.724177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.524177 (E_RNA) where: Base-Base interactions energy: -550.391 where: short stacking energy: -221.943 Base-Backbone interact. energy: -1.342 local terms energy: -319.790883 where: bonds (distance) C4'-P energy: -73.347 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -56.176 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1952.290011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.290011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.490011 (E_RNA) where: Base-Base interactions energy: -1131.653 where: short stacking energy: -461.713 Base-Backbone interact. energy: -3.566 local terms energy: -500.270310 where: bonds (distance) C4'-P energy: -90.927 bonds (distance) P-C4' energy: -94.096 flat angles C4'-P-C4' energy: -101.507 flat angles P-C4'-P energy: -65.769 tors. eta vs tors. theta energy: -147.971 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1896.958283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.958283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.758283 (E_RNA) where: Base-Base interactions energy: -1087.392 where: short stacking energy: -423.172 Base-Backbone interact. energy: -3.047 local terms energy: -484.320036 where: bonds (distance) C4'-P energy: -84.622 bonds (distance) P-C4' energy: -92.599 flat angles C4'-P-C4' energy: -102.584 flat angles P-C4'-P energy: -57.813 tors. eta vs tors. theta energy: -146.702 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: 119 Temperature: 1.000000 Total energy: -1842.691762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.691762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.491762 (E_RNA) where: Base-Base interactions energy: -1049.574 where: short stacking energy: -435.070 Base-Backbone interact. energy: -2.217 local terms energy: -468.700662 where: bonds (distance) C4'-P energy: -82.497 bonds (distance) P-C4' energy: -85.832 flat angles C4'-P-C4' energy: -89.053 flat angles P-C4'-P energy: -73.904 tors. eta vs tors. theta energy: -137.414 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1783.292546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.292546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.892546 (E_RNA) where: Base-Base interactions energy: -1044.980 where: short stacking energy: -427.678 Base-Backbone interact. energy: 6.996 local terms energy: -451.908746 where: bonds (distance) C4'-P energy: -87.307 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -89.545 flat angles P-C4'-P energy: -61.181 tors. eta vs tors. theta energy: -133.344 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: 119 Temperature: 1.100000 Total energy: -1694.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.673408 (E_RNA) where: Base-Base interactions energy: -980.037 where: short stacking energy: -372.010 Base-Backbone interact. energy: 5.816 local terms energy: -419.452122 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -76.036 flat angles C4'-P-C4' energy: -90.664 flat angles P-C4'-P energy: -49.566 tors. eta vs tors. theta energy: -116.185 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1642.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.276947 (E_RNA) where: Base-Base interactions energy: -908.678 where: short stacking energy: -367.545 Base-Backbone interact. energy: 1.380 local terms energy: -426.979269 where: bonds (distance) C4'-P energy: -81.695 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -65.769 tors. eta vs tors. theta energy: -108.646 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: 119 Temperature: 1.200000 Total energy: -1583.101272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.101272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.701272 (E_RNA) where: Base-Base interactions energy: -895.263 where: short stacking energy: -365.743 Base-Backbone interact. energy: -0.622 local terms energy: -411.816207 where: bonds (distance) C4'-P energy: -59.865 bonds (distance) P-C4' energy: -81.324 flat angles C4'-P-C4' energy: -90.844 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -109.900 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: 119 Temperature: 1.250000 Total energy: -1557.740834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.740834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.940834 (E_RNA) where: Base-Base interactions energy: -853.946 where: short stacking energy: -326.191 Base-Backbone interact. energy: 1.021 local terms energy: -388.015626 where: bonds (distance) C4'-P energy: -68.959 bonds (distance) P-C4' energy: -81.866 flat angles C4'-P-C4' energy: -83.882 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -99.731 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: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1399.623315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.623315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.823315 (E_RNA) where: Base-Base interactions energy: -765.640 where: short stacking energy: -295.558 Base-Backbone interact. energy: 3.253 local terms energy: -356.436941 where: bonds (distance) C4'-P energy: -83.309 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -76.694 flat angles P-C4'-P energy: -37.843 tors. eta vs tors. theta energy: -89.908 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1034.954760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.954760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.354760 (E_RNA) where: Base-Base interactions energy: -529.234 where: short stacking energy: -209.677 Base-Backbone interact. energy: -2.004 local terms energy: -311.117261 where: bonds (distance) C4'-P energy: -71.796 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -72.296 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -52.109 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1956.881860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.881860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.481860 (E_RNA) where: Base-Base interactions energy: -1134.929 where: short stacking energy: -456.992 Base-Backbone interact. energy: -0.608 local terms energy: -500.945445 where: bonds (distance) C4'-P energy: -84.177 bonds (distance) P-C4' energy: -99.812 flat angles C4'-P-C4' energy: -100.561 flat angles P-C4'-P energy: -64.343 tors. eta vs tors. theta energy: -152.052 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1905.837208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.837208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.037208 (E_RNA) where: Base-Base interactions energy: -1118.890 where: short stacking energy: -452.392 Base-Backbone interact. energy: -2.355 local terms energy: -485.791712 where: bonds (distance) C4'-P energy: -83.449 bonds (distance) P-C4' energy: -86.825 flat angles C4'-P-C4' energy: -96.275 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -153.061 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: 120 Temperature: 1.000000 Total energy: -1839.883128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.883128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.883128 (E_RNA) where: Base-Base interactions energy: -1074.289 where: short stacking energy: -453.772 Base-Backbone interact. energy: -1.288 local terms energy: -458.305756 where: bonds (distance) C4'-P energy: -73.505 bonds (distance) P-C4' energy: -79.058 flat angles C4'-P-C4' energy: -107.331 flat angles P-C4'-P energy: -54.795 tors. eta vs tors. theta energy: -143.616 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1803.588107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.588107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.788107 (E_RNA) where: Base-Base interactions energy: -1038.082 where: short stacking energy: -427.039 Base-Backbone interact. energy: 1.491 local terms energy: -468.196768 where: bonds (distance) C4'-P energy: -71.093 bonds (distance) P-C4' energy: -100.690 flat angles C4'-P-C4' energy: -93.244 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -138.146 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: 120 Temperature: 1.100000 Total energy: -1708.007137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.007137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.607137 (E_RNA) where: Base-Base interactions energy: -957.026 where: short stacking energy: -373.128 Base-Backbone interact. energy: 0.149 local terms energy: -430.730353 where: bonds (distance) C4'-P energy: -72.719 bonds (distance) P-C4' energy: -86.393 flat angles C4'-P-C4' energy: -94.130 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -121.613 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1618.776984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.776984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.776984 (E_RNA) where: Base-Base interactions energy: -873.484 where: short stacking energy: -350.796 Base-Backbone interact. energy: -0.616 local terms energy: -429.677052 where: bonds (distance) C4'-P energy: -86.517 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -88.684 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -111.606 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1555.318534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.318534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.318534 (E_RNA) where: Base-Base interactions energy: -878.764 where: short stacking energy: -355.825 Base-Backbone interact. energy: 0.552 local terms energy: -380.105621 where: bonds (distance) C4'-P energy: -72.037 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -94.167 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -107.945 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1524.291767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.291767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.091767 (E_RNA) where: Base-Base interactions energy: -816.340 where: short stacking energy: -332.692 Base-Backbone interact. energy: 0.785 local terms energy: -413.537287 where: bonds (distance) C4'-P energy: -85.849 bonds (distance) P-C4' energy: -81.252 flat angles C4'-P-C4' energy: -82.089 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -107.074 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1361.506253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.506253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.506253 (E_RNA) where: Base-Base interactions energy: -745.962 where: short stacking energy: -308.273 Base-Backbone interact. energy: 5.080 local terms energy: -341.624440 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -84.441 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -84.567 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1091.524795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.524795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.924795 (E_RNA) where: Base-Base interactions energy: -541.629 where: short stacking energy: -229.061 Base-Backbone interact. energy: -0.845 local terms energy: -338.451239 where: bonds (distance) C4'-P energy: -84.111 bonds (distance) P-C4' energy: -91.927 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -45.367 tors. eta vs tors. theta energy: -53.363 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1927.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.124923 (E_RNA) where: Base-Base interactions energy: -1101.082 where: short stacking energy: -441.218 Base-Backbone interact. energy: -0.532 local terms energy: -496.510807 where: bonds (distance) C4'-P energy: -89.681 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -98.463 flat angles P-C4'-P energy: -71.342 tors. eta vs tors. theta energy: -147.119 Dist. restrs. and SS energy: -329.400 (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: 121 Temperature: 0.950000 Total energy: -1900.828250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.828250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.428250 (E_RNA) where: Base-Base interactions energy: -1100.396 where: short stacking energy: -444.324 Base-Backbone interact. energy: 1.224 local terms energy: -499.256036 where: bonds (distance) C4'-P energy: -87.217 bonds (distance) P-C4' energy: -81.222 flat angles C4'-P-C4' energy: -100.907 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -160.218 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: 121 Temperature: 1.000000 Total energy: -1858.686563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.686563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.286563 (E_RNA) where: Base-Base interactions energy: -1042.723 where: short stacking energy: -440.518 Base-Backbone interact. energy: -0.510 local terms energy: -495.053048 where: bonds (distance) C4'-P energy: -90.655 bonds (distance) P-C4' energy: -94.783 flat angles C4'-P-C4' energy: -93.009 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -143.770 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1806.995304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.995304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.595304 (E_RNA) where: Base-Base interactions energy: -1055.982 where: short stacking energy: -433.283 Base-Backbone interact. energy: 3.871 local terms energy: -461.484033 where: bonds (distance) C4'-P energy: -80.131 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -99.562 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -137.287 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: 121 Temperature: 1.100000 Total energy: -1755.970033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.970033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.770033 (E_RNA) where: Base-Base interactions energy: -1022.859 where: short stacking energy: -393.963 Base-Backbone interact. energy: -1.328 local terms energy: -436.583633 where: bonds (distance) C4'-P energy: -72.626 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -97.974 flat angles P-C4'-P energy: -63.033 tors. eta vs tors. theta energy: -125.464 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1582.096402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.096402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.896402 (E_RNA) where: Base-Base interactions energy: -885.756 where: short stacking energy: -350.771 Base-Backbone interact. energy: -0.596 local terms energy: -400.544069 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -74.635 flat angles C4'-P-C4' energy: -86.544 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -117.998 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: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1581.139941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.139941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.139941 (E_RNA) where: Base-Base interactions energy: -915.215 where: short stacking energy: -366.515 Base-Backbone interact. energy: -1.597 local terms energy: -367.327888 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -76.108 flat angles P-C4'-P energy: -63.024 tors. eta vs tors. theta energy: -99.663 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1546.944339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.944339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.344339 (E_RNA) where: Base-Base interactions energy: -840.132 where: short stacking energy: -339.113 Base-Backbone interact. energy: 2.881 local terms energy: -400.093489 where: bonds (distance) C4'-P energy: -73.004 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -80.668 flat angles P-C4'-P energy: -57.268 tors. eta vs tors. theta energy: -100.541 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1357.814259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.814259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.214259 (E_RNA) where: Base-Base interactions energy: -744.014 where: short stacking energy: -299.314 Base-Backbone interact. energy: 4.629 local terms energy: -353.829650 where: bonds (distance) C4'-P energy: -81.557 bonds (distance) P-C4' energy: -75.289 flat angles C4'-P-C4' energy: -76.852 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -87.249 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1138.154011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.154011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.354011 (E_RNA) where: Base-Base interactions energy: -605.805 where: short stacking energy: -243.741 Base-Backbone interact. energy: -1.872 local terms energy: -330.677706 where: bonds (distance) C4'-P energy: -77.211 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -64.337 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1928.032897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.032897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.032897 (E_RNA) where: Base-Base interactions energy: -1118.043 where: short stacking energy: -434.023 Base-Backbone interact. energy: -3.129 local terms energy: -491.860050 where: bonds (distance) C4'-P energy: -99.999 bonds (distance) P-C4' energy: -91.395 flat angles C4'-P-C4' energy: -96.099 flat angles P-C4'-P energy: -62.098 tors. eta vs tors. theta energy: -142.270 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1922.943170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.943170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.143170 (E_RNA) where: Base-Base interactions energy: -1106.274 where: short stacking energy: -452.635 Base-Backbone interact. energy: 0.009 local terms energy: -499.878427 where: bonds (distance) C4'-P energy: -84.277 bonds (distance) P-C4' energy: -86.062 flat angles C4'-P-C4' energy: -105.625 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -152.090 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: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1856.278614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.278614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.278614 (E_RNA) where: Base-Base interactions energy: -1068.609 where: short stacking energy: -456.980 Base-Backbone interact. energy: -2.080 local terms energy: -470.590146 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -88.230 flat angles C4'-P-C4' energy: -97.297 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -144.874 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1801.456488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.456488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.056488 (E_RNA) where: Base-Base interactions energy: -1060.516 where: short stacking energy: -427.372 Base-Backbone interact. energy: -1.004 local terms energy: -437.536708 where: bonds (distance) C4'-P energy: -79.733 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -95.583 flat angles P-C4'-P energy: -52.351 tors. eta vs tors. theta energy: -128.019 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1757.777723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.777723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.377723 (E_RNA) where: Base-Base interactions energy: -1013.763 where: short stacking energy: -415.382 Base-Backbone interact. energy: 3.237 local terms energy: -444.851686 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -79.817 flat angles C4'-P-C4' energy: -91.391 flat angles P-C4'-P energy: -62.393 tors. eta vs tors. theta energy: -134.353 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1590.378491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.378491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.378491 (E_RNA) where: Base-Base interactions energy: -878.190 where: short stacking energy: -359.539 Base-Backbone interact. energy: 0.576 local terms energy: -406.764019 where: bonds (distance) C4'-P energy: -81.792 bonds (distance) P-C4' energy: -73.422 flat angles C4'-P-C4' energy: -82.706 flat angles P-C4'-P energy: -58.529 tors. eta vs tors. theta energy: -110.316 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1575.922856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.922856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.722856 (E_RNA) where: Base-Base interactions energy: -845.485 where: short stacking energy: -329.008 Base-Backbone interact. energy: -2.271 local terms energy: -414.966268 where: bonds (distance) C4'-P energy: -75.196 bonds (distance) P-C4' energy: -86.653 flat angles C4'-P-C4' energy: -85.741 flat angles P-C4'-P energy: -58.430 tors. eta vs tors. theta energy: -108.946 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1535.290232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.290232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.290232 (E_RNA) where: Base-Base interactions energy: -861.211 where: short stacking energy: -332.460 Base-Backbone interact. energy: 1.259 local terms energy: -387.337578 where: bonds (distance) C4'-P energy: -79.763 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -109.587 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1383.015909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.015909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.015909 (E_RNA) where: Base-Base interactions energy: -730.673 where: short stacking energy: -287.321 Base-Backbone interact. energy: 0.012 local terms energy: -364.355382 where: bonds (distance) C4'-P energy: -76.023 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -51.102 tors. eta vs tors. theta energy: -102.797 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1143.386595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.386595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.786595 (E_RNA) where: Base-Base interactions energy: -606.927 where: short stacking energy: -271.113 Base-Backbone interact. energy: -2.016 local terms energy: -341.843528 where: bonds (distance) C4'-P energy: -76.346 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -89.119 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -65.681 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1948.796047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.796047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.196047 (E_RNA) where: Base-Base interactions energy: -1141.250 where: short stacking energy: -469.542 Base-Backbone interact. energy: -1.647 local terms energy: -505.298900 where: bonds (distance) C4'-P energy: -95.248 bonds (distance) P-C4' energy: -84.897 flat angles C4'-P-C4' energy: -100.307 flat angles P-C4'-P energy: -72.284 tors. eta vs tors. theta energy: -152.563 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1915.626482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.226482 (E_RNA) where: Base-Base interactions energy: -1122.954 where: short stacking energy: -469.986 Base-Backbone interact. energy: 0.634 local terms energy: -472.906439 where: bonds (distance) C4'-P energy: -92.653 bonds (distance) P-C4' energy: -76.433 flat angles C4'-P-C4' energy: -103.234 flat angles P-C4'-P energy: -53.507 tors. eta vs tors. theta energy: -147.080 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: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1827.599660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.599660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.999660 (E_RNA) where: Base-Base interactions energy: -1050.669 where: short stacking energy: -443.145 Base-Backbone interact. energy: -0.970 local terms energy: -457.360413 where: bonds (distance) C4'-P energy: -72.207 bonds (distance) P-C4' energy: -81.624 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -72.229 tors. eta vs tors. theta energy: -137.784 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1791.113445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.113445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.513445 (E_RNA) where: Base-Base interactions energy: -1031.521 where: short stacking energy: -421.031 Base-Backbone interact. energy: -1.415 local terms energy: -448.577533 where: bonds (distance) C4'-P energy: -86.628 bonds (distance) P-C4' energy: -87.129 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -58.026 tors. eta vs tors. theta energy: -128.291 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1763.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.172212 (E_RNA) where: Base-Base interactions energy: -1005.449 where: short stacking energy: -417.936 Base-Backbone interact. energy: 0.010 local terms energy: -450.733218 where: bonds (distance) C4'-P energy: -87.776 bonds (distance) P-C4' energy: -83.912 flat angles C4'-P-C4' energy: -90.683 flat angles P-C4'-P energy: -50.665 tors. eta vs tors. theta energy: -137.697 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1616.114847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.114847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.314847 (E_RNA) where: Base-Base interactions energy: -899.146 where: short stacking energy: -354.595 Base-Backbone interact. energy: -1.502 local terms energy: -398.666057 where: bonds (distance) C4'-P energy: -83.133 bonds (distance) P-C4' energy: -78.386 flat angles C4'-P-C4' energy: -81.584 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -109.160 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1590.018287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.018287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.818287 (E_RNA) where: Base-Base interactions energy: -889.526 where: short stacking energy: -344.976 Base-Backbone interact. energy: -1.284 local terms energy: -395.007894 where: bonds (distance) C4'-P energy: -86.075 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -55.802 tors. eta vs tors. theta energy: -106.767 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1488.276348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.276348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.676348 (E_RNA) where: Base-Base interactions energy: -847.689 where: short stacking energy: -321.925 Base-Backbone interact. energy: 8.318 local terms energy: -357.305777 where: bonds (distance) C4'-P energy: -65.561 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -84.087 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -82.974 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1341.197449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.197449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.797449 (E_RNA) where: Base-Base interactions energy: -720.696 where: short stacking energy: -276.917 Base-Backbone interact. energy: -1.807 local terms energy: -334.294709 where: bonds (distance) C4'-P energy: -70.008 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -73.608 flat angles P-C4'-P energy: -47.698 tors. eta vs tors. theta energy: -78.917 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1104.616605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.616605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.216605 (E_RNA) where: Base-Base interactions energy: -581.873 where: short stacking energy: -241.062 Base-Backbone interact. energy: -0.007 local terms energy: -328.337235 where: bonds (distance) C4'-P energy: -82.490 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -56.224 tors. eta vs tors. theta energy: -59.388 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1947.922449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.922449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.522449 (E_RNA) where: Base-Base interactions energy: -1152.964 where: short stacking energy: -472.587 Base-Backbone interact. energy: -3.346 local terms energy: -480.212174 where: bonds (distance) C4'-P energy: -81.781 bonds (distance) P-C4' energy: -91.477 flat angles C4'-P-C4' energy: -95.312 flat angles P-C4'-P energy: -65.368 tors. eta vs tors. theta energy: -146.275 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1888.333256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.333256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.733256 (E_RNA) where: Base-Base interactions energy: -1069.276 where: short stacking energy: -444.581 Base-Backbone interact. energy: 0.779 local terms energy: -492.236071 where: bonds (distance) C4'-P energy: -88.464 bonds (distance) P-C4' energy: -81.180 flat angles C4'-P-C4' energy: -102.015 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -148.181 Dist. restrs. and SS energy: -327.600 (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: 124 Temperature: 1.000000 Total energy: -1839.255186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.255186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.855186 (E_RNA) where: Base-Base interactions energy: -1059.594 where: short stacking energy: -427.356 Base-Backbone interact. energy: 0.253 local terms energy: -468.513891 where: bonds (distance) C4'-P energy: -85.334 bonds (distance) P-C4' energy: -73.366 flat angles C4'-P-C4' energy: -102.132 flat angles P-C4'-P energy: -65.891 tors. eta vs tors. theta energy: -141.791 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1787.365478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.365478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.765478 (E_RNA) where: Base-Base interactions energy: -1008.344 where: short stacking energy: -390.859 Base-Backbone interact. energy: 2.052 local terms energy: -471.474376 where: bonds (distance) C4'-P energy: -96.236 bonds (distance) P-C4' energy: -89.789 flat angles C4'-P-C4' energy: -89.156 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -131.355 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1769.955563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.955563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.955563 (E_RNA) where: Base-Base interactions energy: -1027.127 where: short stacking energy: -412.328 Base-Backbone interact. energy: 7.665 local terms energy: -444.493357 where: bonds (distance) C4'-P energy: -84.855 bonds (distance) P-C4' energy: -73.961 flat angles C4'-P-C4' energy: -94.700 flat angles P-C4'-P energy: -58.100 tors. eta vs tors. theta energy: -132.878 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: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1620.919610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.919610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.919610 (E_RNA) where: Base-Base interactions energy: -891.864 where: short stacking energy: -347.792 Base-Backbone interact. energy: -1.521 local terms energy: -412.534360 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -86.000 flat angles C4'-P-C4' energy: -97.050 flat angles P-C4'-P energy: -54.706 tors. eta vs tors. theta energy: -117.544 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1561.593694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.593694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.793694 (E_RNA) where: Base-Base interactions energy: -848.033 where: short stacking energy: -352.002 Base-Backbone interact. energy: 0.120 local terms energy: -423.880633 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -91.015 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -123.539 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: 124 Temperature: 1.250000 Total energy: -1504.386447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.386447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.986447 (E_RNA) where: Base-Base interactions energy: -857.405 where: short stacking energy: -325.134 Base-Backbone interact. energy: -0.928 local terms energy: -361.653488 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -85.012 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -85.858 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: 124 Temperature: 1.300000 Total energy: -1411.032097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.032097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.232097 (E_RNA) where: Base-Base interactions energy: -756.405 where: short stacking energy: -305.994 Base-Backbone interact. energy: -2.001 local terms energy: -380.826606 where: bonds (distance) C4'-P energy: -77.732 bonds (distance) P-C4' energy: -76.012 flat angles C4'-P-C4' energy: -86.713 flat angles P-C4'-P energy: -47.993 tors. eta vs tors. theta energy: -92.376 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: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1098.876755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.876755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.076755 (E_RNA) where: Base-Base interactions energy: -573.916 where: short stacking energy: -242.492 Base-Backbone interact. energy: -1.409 local terms energy: -332.752339 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -80.442 flat angles C4'-P-C4' energy: -80.073 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -65.399 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1952.389587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.389587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.589587 (E_RNA) where: Base-Base interactions energy: -1118.464 where: short stacking energy: -461.548 Base-Backbone interact. energy: -1.732 local terms energy: -506.393739 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -97.585 flat angles C4'-P-C4' energy: -99.148 flat angles P-C4'-P energy: -74.699 tors. eta vs tors. theta energy: -140.632 Dist. restrs. and SS energy: -325.800 (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: 125 Temperature: 0.950000 Total energy: -1899.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.644009 (E_RNA) where: Base-Base interactions energy: -1105.437 where: short stacking energy: -455.787 Base-Backbone interact. energy: 1.100 local terms energy: -480.306669 where: bonds (distance) C4'-P energy: -82.792 bonds (distance) P-C4' energy: -90.580 flat angles C4'-P-C4' energy: -93.859 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -150.477 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1888.803251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.803251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.403251 (E_RNA) where: Base-Base interactions energy: -1083.646 where: short stacking energy: -450.549 Base-Backbone interact. energy: -1.103 local terms energy: -501.654142 where: bonds (distance) C4'-P energy: -84.436 bonds (distance) P-C4' energy: -95.083 flat angles C4'-P-C4' energy: -95.959 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -152.780 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: 125 Temperature: 1.050000 Total energy: -1787.313280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.313280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.913280 (E_RNA) where: Base-Base interactions energy: -1000.107 where: short stacking energy: -398.367 Base-Backbone interact. energy: -0.471 local terms energy: -475.334794 where: bonds (distance) C4'-P energy: -92.291 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -97.580 flat angles P-C4'-P energy: -70.479 tors. eta vs tors. theta energy: -129.068 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1722.162362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.162362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.162362 (E_RNA) where: Base-Base interactions energy: -974.008 where: short stacking energy: -408.175 Base-Backbone interact. energy: 0.059 local terms energy: -451.213532 where: bonds (distance) C4'-P energy: -90.020 bonds (distance) P-C4' energy: -73.111 flat angles C4'-P-C4' energy: -103.685 flat angles P-C4'-P energy: -54.488 tors. eta vs tors. theta energy: -129.909 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: 125 Temperature: 1.150000 Total energy: -1629.850439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.850439 (E_RNA) where: Base-Base interactions energy: -895.825 where: short stacking energy: -342.029 Base-Backbone interact. energy: -0.830 local terms energy: -427.195446 where: bonds (distance) C4'-P energy: -76.575 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -87.131 flat angles P-C4'-P energy: -66.731 tors. eta vs tors. theta energy: -111.077 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1550.309928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.309928 (E_RNA) where: Base-Base interactions energy: -840.055 where: short stacking energy: -339.361 Base-Backbone interact. energy: -1.489 local terms energy: -411.765302 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -85.464 flat angles P-C4'-P energy: -54.384 tors. eta vs tors. theta energy: -107.972 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1525.094607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.094607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.294607 (E_RNA) where: Base-Base interactions energy: -875.388 where: short stacking energy: -347.808 Base-Backbone interact. energy: 2.953 local terms energy: -353.860401 where: bonds (distance) C4'-P energy: -63.936 bonds (distance) P-C4' energy: -67.953 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -57.246 tors. eta vs tors. theta energy: -95.077 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1360.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.453296 (E_RNA) where: Base-Base interactions energy: -731.227 where: short stacking energy: -290.919 Base-Backbone interact. energy: 0.470 local terms energy: -366.696352 where: bonds (distance) C4'-P energy: -80.585 bonds (distance) P-C4' energy: -71.793 flat angles C4'-P-C4' energy: -85.069 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -96.368 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: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1067.084628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.084628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.884628 (E_RNA) where: Base-Base interactions energy: -560.296 where: short stacking energy: -229.140 Base-Backbone interact. energy: 0.220 local terms energy: -319.808662 where: bonds (distance) C4'-P energy: -69.680 bonds (distance) P-C4' energy: -70.566 flat angles C4'-P-C4' energy: -77.928 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -58.796 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1946.725251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.725251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.525251 (E_RNA) where: Base-Base interactions energy: -1121.500 where: short stacking energy: -467.093 Base-Backbone interact. energy: -1.033 local terms energy: -492.992337 where: bonds (distance) C4'-P energy: -91.460 bonds (distance) P-C4' energy: -76.982 flat angles C4'-P-C4' energy: -109.958 flat angles P-C4'-P energy: -77.095 tors. eta vs tors. theta energy: -137.498 Dist. restrs. and SS energy: -331.200 (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: 126 Temperature: 0.950000 Total energy: -1878.230030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.230030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.430030 (E_RNA) where: Base-Base interactions energy: -1093.568 where: short stacking energy: -427.507 Base-Backbone interact. energy: -0.416 local terms energy: -476.446113 where: bonds (distance) C4'-P energy: -86.918 bonds (distance) P-C4' energy: -90.448 flat angles C4'-P-C4' energy: -93.808 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -145.604 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: 126 Temperature: 1.000000 Total energy: -1861.862943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.862943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.862943 (E_RNA) where: Base-Base interactions energy: -1062.922 where: short stacking energy: -436.934 Base-Backbone interact. energy: -0.968 local terms energy: -473.972964 where: bonds (distance) C4'-P energy: -74.758 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -101.084 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -145.310 Dist. restrs. and SS energy: -324.000 (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: 126 Temperature: 1.050000 Total energy: -1789.562497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.562497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.562497 (E_RNA) where: Base-Base interactions energy: -1014.155 where: short stacking energy: -401.841 Base-Backbone interact. energy: -3.396 local terms energy: -457.012038 where: bonds (distance) C4'-P energy: -74.679 bonds (distance) P-C4' energy: -85.318 flat angles C4'-P-C4' energy: -104.685 flat angles P-C4'-P energy: -63.081 tors. eta vs tors. theta energy: -129.249 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1754.290806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.290806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.490806 (E_RNA) where: Base-Base interactions energy: -994.668 where: short stacking energy: -391.234 Base-Backbone interact. energy: 1.205 local terms energy: -444.027819 where: bonds (distance) C4'-P energy: -77.692 bonds (distance) P-C4' energy: -93.515 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -122.096 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: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1614.760296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.760296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.160296 (E_RNA) where: Base-Base interactions energy: -874.735 where: short stacking energy: -345.354 Base-Backbone interact. energy: 0.482 local terms energy: -430.907921 where: bonds (distance) C4'-P energy: -82.079 bonds (distance) P-C4' energy: -83.982 flat angles C4'-P-C4' energy: -90.276 flat angles P-C4'-P energy: -60.078 tors. eta vs tors. theta energy: -114.494 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1576.915406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.915406 (E_RNA) where: Base-Base interactions energy: -876.175 where: short stacking energy: -331.235 Base-Backbone interact. energy: 7.716 local terms energy: -393.456643 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -77.647 flat angles C4'-P-C4' energy: -89.763 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -106.453 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1521.258703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.258703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.858703 (E_RNA) where: Base-Base interactions energy: -848.714 where: short stacking energy: -315.029 Base-Backbone interact. energy: 4.217 local terms energy: -374.362479 where: bonds (distance) C4'-P energy: -66.374 bonds (distance) P-C4' energy: -78.206 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -102.759 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1369.362728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.362728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.762728 (E_RNA) where: Base-Base interactions energy: -746.815 where: short stacking energy: -285.841 Base-Backbone interact. energy: 1.622 local terms energy: -350.569857 where: bonds (distance) C4'-P energy: -79.060 bonds (distance) P-C4' energy: -69.845 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -83.549 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1050.214802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.214802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.014802 (E_RNA) where: Base-Base interactions energy: -551.358 where: short stacking energy: -217.102 Base-Backbone interact. energy: -1.677 local terms energy: -309.979376 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -80.577 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -49.294 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: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1949.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.750057 (E_RNA) where: Base-Base interactions energy: -1126.414 where: short stacking energy: -476.001 Base-Backbone interact. energy: 0.050 local terms energy: -497.386317 where: bonds (distance) C4'-P energy: -81.021 bonds (distance) P-C4' energy: -88.901 flat angles C4'-P-C4' energy: -108.040 flat angles P-C4'-P energy: -73.497 tors. eta vs tors. theta energy: -145.929 Dist. restrs. and SS energy: -325.800 (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: 127 Temperature: 0.950000 Total energy: -1879.823903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.823903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.223903 (E_RNA) where: Base-Base interactions energy: -1062.399 where: short stacking energy: -448.820 Base-Backbone interact. energy: -2.235 local terms energy: -496.590456 where: bonds (distance) C4'-P energy: -91.111 bonds (distance) P-C4' energy: -94.140 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -63.036 tors. eta vs tors. theta energy: -146.954 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1863.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.555745 (E_RNA) where: Base-Base interactions energy: -1076.218 where: short stacking energy: -437.244 Base-Backbone interact. energy: 1.422 local terms energy: -468.759815 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -78.445 flat angles C4'-P-C4' energy: -94.692 flat angles P-C4'-P energy: -71.139 tors. eta vs tors. theta energy: -145.657 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1776.307828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.307828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.707828 (E_RNA) where: Base-Base interactions energy: -1013.463 where: short stacking energy: -425.345 Base-Backbone interact. energy: 6.381 local terms energy: -477.625689 where: bonds (distance) C4'-P energy: -90.817 bonds (distance) P-C4' energy: -93.546 flat angles C4'-P-C4' energy: -93.251 flat angles P-C4'-P energy: -64.015 tors. eta vs tors. theta energy: -135.996 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: 127 Temperature: 1.100000 Total energy: -1724.476528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.476528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.676528 (E_RNA) where: Base-Base interactions energy: -968.730 where: short stacking energy: -389.819 Base-Backbone interact. energy: -1.806 local terms energy: -446.140540 where: bonds (distance) C4'-P energy: -76.443 bonds (distance) P-C4' energy: -89.572 flat angles C4'-P-C4' energy: -88.645 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -132.770 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1633.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.620587 (E_RNA) where: Base-Base interactions energy: -927.505 where: short stacking energy: -370.251 Base-Backbone interact. energy: 4.040 local terms energy: -377.155248 where: bonds (distance) C4'-P energy: -70.382 bonds (distance) P-C4' energy: -82.042 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -109.463 Dist. restrs. and SS energy: -333.000 (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: 127 Temperature: 1.200000 Total energy: -1590.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.102820 (E_RNA) where: Base-Base interactions energy: -888.448 where: short stacking energy: -354.094 Base-Backbone interact. energy: -0.621 local terms energy: -392.033893 where: bonds (distance) C4'-P energy: -64.859 bonds (distance) P-C4' energy: -68.271 flat angles C4'-P-C4' energy: -93.972 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -109.308 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1486.156873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.156873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.356873 (E_RNA) where: Base-Base interactions energy: -841.423 where: short stacking energy: -337.639 Base-Backbone interact. energy: 14.398 local terms energy: -378.331708 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -78.275 flat angles C4'-P-C4' energy: -89.877 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -97.302 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: 127 Temperature: 1.300000 Total energy: -1379.530857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.530857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.930857 (E_RNA) where: Base-Base interactions energy: -761.360 where: short stacking energy: -316.220 Base-Backbone interact. energy: -0.263 local terms energy: -344.307355 where: bonds (distance) C4'-P energy: -68.470 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -78.595 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -84.805 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: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1048.789835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.789835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.389835 (E_RNA) where: Base-Base interactions energy: -554.656 where: short stacking energy: -243.361 Base-Backbone interact. energy: 3.367 local terms energy: -312.100739 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -84.838 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -48.941 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1946.303016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.303016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.303016 (E_RNA) where: Base-Base interactions energy: -1125.294 where: short stacking energy: -461.143 Base-Backbone interact. energy: -2.665 local terms energy: -485.344062 where: bonds (distance) C4'-P energy: -80.663 bonds (distance) P-C4' energy: -79.020 flat angles C4'-P-C4' energy: -106.026 flat angles P-C4'-P energy: -70.311 tors. eta vs tors. theta energy: -149.324 Dist. restrs. and SS energy: -333.000 (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: 128 Temperature: 0.950000 Total energy: -1921.247234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.247234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.647234 (E_RNA) where: Base-Base interactions energy: -1112.369 where: short stacking energy: -448.399 Base-Backbone interact. energy: -0.391 local terms energy: -498.888062 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -92.185 flat angles C4'-P-C4' energy: -103.596 flat angles P-C4'-P energy: -63.030 tors. eta vs tors. theta energy: -144.144 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: 128 Temperature: 1.000000 Total energy: -1873.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.141039 (E_RNA) where: Base-Base interactions energy: -1080.503 where: short stacking energy: -428.024 Base-Backbone interact. energy: -1.115 local terms energy: -484.522880 where: bonds (distance) C4'-P energy: -93.904 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -92.344 flat angles P-C4'-P energy: -62.658 tors. eta vs tors. theta energy: -154.969 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1777.364778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.364778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.564778 (E_RNA) where: Base-Base interactions energy: -998.186 where: short stacking energy: -402.002 Base-Backbone interact. energy: -1.623 local terms energy: -460.755034 where: bonds (distance) C4'-P energy: -86.951 bonds (distance) P-C4' energy: -80.738 flat angles C4'-P-C4' energy: -96.391 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -131.386 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1702.184841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.184841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.784841 (E_RNA) where: Base-Base interactions energy: -949.301 where: short stacking energy: -378.672 Base-Backbone interact. energy: -3.634 local terms energy: -437.849136 where: bonds (distance) C4'-P energy: -88.266 bonds (distance) P-C4' energy: -85.073 flat angles C4'-P-C4' energy: -92.143 flat angles P-C4'-P energy: -57.571 tors. eta vs tors. theta energy: -114.797 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: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1620.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.080548 (E_RNA) where: Base-Base interactions energy: -897.195 where: short stacking energy: -360.501 Base-Backbone interact. energy: -1.440 local terms energy: -414.445065 where: bonds (distance) C4'-P energy: -75.013 bonds (distance) P-C4' energy: -81.679 flat angles C4'-P-C4' energy: -87.232 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -107.332 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1591.999384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.999384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.599384 (E_RNA) where: Base-Base interactions energy: -902.503 where: short stacking energy: -339.948 Base-Backbone interact. energy: -0.042 local terms energy: -387.054564 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -78.928 flat angles C4'-P-C4' energy: -82.780 flat angles P-C4'-P energy: -58.834 tors. eta vs tors. theta energy: -105.706 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1537.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.611831 (E_RNA) where: Base-Base interactions energy: -866.969 where: short stacking energy: -334.075 Base-Backbone interact. energy: -3.823 local terms energy: -372.818984 where: bonds (distance) C4'-P energy: -71.536 bonds (distance) P-C4' energy: -62.875 flat angles C4'-P-C4' energy: -84.605 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -106.650 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1414.913432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.913432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.713432 (E_RNA) where: Base-Base interactions energy: -760.618 where: short stacking energy: -296.332 Base-Backbone interact. energy: 7.310 local terms energy: -366.406316 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -71.047 flat angles C4'-P-C4' energy: -82.782 flat angles P-C4'-P energy: -64.909 tors. eta vs tors. theta energy: -94.787 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: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1037.205196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.205196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.405196 (E_RNA) where: Base-Base interactions energy: -552.778 where: short stacking energy: -219.395 Base-Backbone interact. energy: -3.868 local terms energy: -298.759211 where: bonds (distance) C4'-P energy: -60.678 bonds (distance) P-C4' energy: -76.704 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -53.348 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1930.079579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.079579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.679579 (E_RNA) where: Base-Base interactions energy: -1117.587 where: short stacking energy: -457.387 Base-Backbone interact. energy: -3.127 local terms energy: -479.965235 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -79.313 flat angles C4'-P-C4' energy: -101.369 flat angles P-C4'-P energy: -54.500 tors. eta vs tors. theta energy: -150.694 Dist. restrs. and SS energy: -329.400 (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: 129 Temperature: 0.950000 Total energy: -1930.224329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.224329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.624329 (E_RNA) where: Base-Base interactions energy: -1109.893 where: short stacking energy: -471.860 Base-Backbone interact. energy: -2.306 local terms energy: -499.426205 where: bonds (distance) C4'-P energy: -86.327 bonds (distance) P-C4' energy: -92.343 flat angles C4'-P-C4' energy: -100.245 flat angles P-C4'-P energy: -75.330 tors. eta vs tors. theta energy: -145.181 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1859.984628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.984628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.184628 (E_RNA) where: Base-Base interactions energy: -1079.266 where: short stacking energy: -444.557 Base-Backbone interact. energy: -0.644 local terms energy: -472.274455 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -79.760 flat angles C4'-P-C4' energy: -96.428 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -150.316 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1778.413751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.413751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.813751 (E_RNA) where: Base-Base interactions energy: -1012.994 where: short stacking energy: -414.212 Base-Backbone interact. energy: -2.674 local terms energy: -453.145986 where: bonds (distance) C4'-P energy: -81.595 bonds (distance) P-C4' energy: -74.112 flat angles C4'-P-C4' energy: -95.642 flat angles P-C4'-P energy: -65.837 tors. eta vs tors. theta energy: -135.961 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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1725.127681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.127681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.327681 (E_RNA) where: Base-Base interactions energy: -1016.677 where: short stacking energy: -393.727 Base-Backbone interact. energy: 3.904 local terms energy: -413.555221 where: bonds (distance) C4'-P energy: -69.707 bonds (distance) P-C4' energy: -78.133 flat angles C4'-P-C4' energy: -82.442 flat angles P-C4'-P energy: -57.154 tors. eta vs tors. theta energy: -126.118 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: 129 Temperature: 1.150000 Total energy: -1651.680106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.680106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.880106 (E_RNA) where: Base-Base interactions energy: -940.704 where: short stacking energy: -365.965 Base-Backbone interact. energy: 0.661 local terms energy: -403.836509 where: bonds (distance) C4'-P energy: -72.286 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -85.818 flat angles P-C4'-P energy: -60.065 tors. eta vs tors. theta energy: -115.482 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1588.673574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.673574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.073574 (E_RNA) where: Base-Base interactions energy: -890.695 where: short stacking energy: -363.344 Base-Backbone interact. energy: -0.529 local terms energy: -387.849918 where: bonds (distance) C4'-P energy: -77.480 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -86.455 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -114.876 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1523.610775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.610775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.610775 (E_RNA) where: Base-Base interactions energy: -857.334 where: short stacking energy: -343.896 Base-Backbone interact. energy: -0.463 local terms energy: -359.813427 where: bonds (distance) C4'-P energy: -56.963 bonds (distance) P-C4' energy: -72.222 flat angles C4'-P-C4' energy: -88.604 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -96.968 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1413.803110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.803110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.803110 (E_RNA) where: Base-Base interactions energy: -757.908 where: short stacking energy: -308.551 Base-Backbone interact. energy: -0.756 local terms energy: -376.138639 where: bonds (distance) C4'-P energy: -69.094 bonds (distance) P-C4' energy: -71.506 flat angles C4'-P-C4' energy: -86.669 flat angles P-C4'-P energy: -53.279 tors. eta vs tors. theta energy: -95.590 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1022.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.621587 (E_RNA) where: Base-Base interactions energy: -530.725 where: short stacking energy: -231.483 Base-Backbone interact. energy: -2.941 local terms energy: -306.955759 where: bonds (distance) C4'-P energy: -76.770 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -41.460 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1949.108748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.108748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.108748 (E_RNA) where: Base-Base interactions energy: -1127.152 where: short stacking energy: -488.187 Base-Backbone interact. energy: -1.319 local terms energy: -487.637507 where: bonds (distance) C4'-P energy: -78.435 bonds (distance) P-C4' energy: -90.665 flat angles C4'-P-C4' energy: -93.164 flat angles P-C4'-P energy: -74.825 tors. eta vs tors. theta energy: -150.548 Dist. restrs. and SS energy: -333.000 (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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1908.675118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.675118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.675118 (E_RNA) where: Base-Base interactions energy: -1122.139 where: short stacking energy: -448.536 Base-Backbone interact. energy: 1.851 local terms energy: -473.387081 where: bonds (distance) C4'-P energy: -83.863 bonds (distance) P-C4' energy: -84.148 flat angles C4'-P-C4' energy: -103.034 flat angles P-C4'-P energy: -64.146 tors. eta vs tors. theta energy: -138.196 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1868.501867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.501867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.501867 (E_RNA) where: Base-Base interactions energy: -1093.705 where: short stacking energy: -443.579 Base-Backbone interact. energy: -1.478 local terms energy: -467.318598 where: bonds (distance) C4'-P energy: -87.151 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -99.253 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -144.713 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1774.943599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.943599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.743599 (E_RNA) where: Base-Base interactions energy: -1012.778 where: short stacking energy: -405.855 Base-Backbone interact. energy: 10.709 local terms energy: -459.674555 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -86.013 flat angles C4'-P-C4' energy: -100.991 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -130.653 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1728.943232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.943232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.743232 (E_RNA) where: Base-Base interactions energy: -1004.685 where: short stacking energy: -377.015 Base-Backbone interact. energy: 2.010 local terms energy: -413.068715 where: bonds (distance) C4'-P energy: -79.085 bonds (distance) P-C4' energy: -85.838 flat angles C4'-P-C4' energy: -89.183 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -109.212 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1679.918300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.918300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.918300 (E_RNA) where: Base-Base interactions energy: -949.976 where: short stacking energy: -370.919 Base-Backbone interact. energy: 1.737 local terms energy: -434.678841 where: bonds (distance) C4'-P energy: -80.106 bonds (distance) P-C4' energy: -91.522 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -122.893 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1616.969502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.969502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.169502 (E_RNA) where: Base-Base interactions energy: -893.360 where: short stacking energy: -351.444 Base-Backbone interact. energy: -1.076 local terms energy: -423.733763 where: bonds (distance) C4'-P energy: -85.763 bonds (distance) P-C4' energy: -86.676 flat angles C4'-P-C4' energy: -95.140 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -108.242 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1469.862202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.862202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.662202 (E_RNA) where: Base-Base interactions energy: -830.117 where: short stacking energy: -317.555 Base-Backbone interact. energy: 9.867 local terms energy: -363.412195 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -81.411 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -97.135 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: 130 Temperature: 1.300000 Total energy: -1460.878680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.878680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.278680 (E_RNA) where: Base-Base interactions energy: -804.061 where: short stacking energy: -312.730 Base-Backbone interact. energy: -0.159 local terms energy: -365.058491 where: bonds (distance) C4'-P energy: -62.404 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -85.023 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -89.166 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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1039.653411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.653411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.253411 (E_RNA) where: Base-Base interactions energy: -545.748 where: short stacking energy: -228.892 Base-Backbone interact. energy: -1.151 local terms energy: -307.354623 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -73.415 flat angles C4'-P-C4' energy: -68.744 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -51.689 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1935.518831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.518831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.518831 (E_RNA) where: Base-Base interactions energy: -1149.556 where: short stacking energy: -470.489 Base-Backbone interact. energy: -0.864 local terms energy: -479.098635 where: bonds (distance) C4'-P energy: -82.218 bonds (distance) P-C4' energy: -84.258 flat angles C4'-P-C4' energy: -99.118 flat angles P-C4'-P energy: -64.208 tors. eta vs tors. theta energy: -149.297 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1924.159784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.159784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.559784 (E_RNA) where: Base-Base interactions energy: -1117.415 where: short stacking energy: -476.326 Base-Backbone interact. energy: -3.094 local terms energy: -485.050310 where: bonds (distance) C4'-P energy: -78.648 bonds (distance) P-C4' energy: -79.704 flat angles C4'-P-C4' energy: -110.515 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -140.535 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1865.966242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.966242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.966242 (E_RNA) where: Base-Base interactions energy: -1077.506 where: short stacking energy: -424.193 Base-Backbone interact. energy: 3.291 local terms energy: -485.751383 where: bonds (distance) C4'-P energy: -84.676 bonds (distance) P-C4' energy: -90.725 flat angles C4'-P-C4' energy: -99.596 flat angles P-C4'-P energy: -62.360 tors. eta vs tors. theta energy: -148.393 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1778.919704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.919704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.519704 (E_RNA) where: Base-Base interactions energy: -1038.627 where: short stacking energy: -421.652 Base-Backbone interact. energy: 9.146 local terms energy: -456.038407 where: bonds (distance) C4'-P energy: -83.882 bonds (distance) P-C4' energy: -82.125 flat angles C4'-P-C4' energy: -93.324 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -136.641 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: 131 Temperature: 1.100000 Total energy: -1759.997567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.997567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.997567 (E_RNA) where: Base-Base interactions energy: -1016.599 where: short stacking energy: -411.727 Base-Backbone interact. energy: -1.180 local terms energy: -436.218978 where: bonds (distance) C4'-P energy: -75.189 bonds (distance) P-C4' energy: -77.965 flat angles C4'-P-C4' energy: -92.360 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -125.904 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: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1696.815458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.815458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.615458 (E_RNA) where: Base-Base interactions energy: -939.329 where: short stacking energy: -392.820 Base-Backbone interact. energy: 1.952 local terms energy: -446.238690 where: bonds (distance) C4'-P energy: -83.437 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -94.185 flat angles P-C4'-P energy: -60.177 tors. eta vs tors. theta energy: -127.383 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1591.151800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.151800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.551800 (E_RNA) where: Base-Base interactions energy: -890.114 where: short stacking energy: -376.908 Base-Backbone interact. energy: -5.564 local terms energy: -385.874025 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -77.229 flat angles C4'-P-C4' energy: -76.090 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -101.172 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1491.501066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.501066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.501066 (E_RNA) where: Base-Base interactions energy: -836.499 where: short stacking energy: -328.538 Base-Backbone interact. energy: 4.456 local terms energy: -380.458239 where: bonds (distance) C4'-P energy: -75.830 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -97.725 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1435.977321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.977321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.177321 (E_RNA) where: Base-Base interactions energy: -796.847 where: short stacking energy: -291.814 Base-Backbone interact. energy: -1.928 local terms energy: -356.402438 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -77.599 flat angles C4'-P-C4' energy: -80.696 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -96.688 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1127.570041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.570041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.170041 (E_RNA) where: Base-Base interactions energy: -584.027 where: short stacking energy: -235.826 Base-Backbone interact. energy: 0.731 local terms energy: -349.873778 where: bonds (distance) C4'-P energy: -74.038 bonds (distance) P-C4' energy: -79.964 flat angles C4'-P-C4' energy: -81.194 flat angles P-C4'-P energy: -48.994 tors. eta vs tors. theta energy: -65.683 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1930.462426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.062426 (E_RNA) where: Base-Base interactions energy: -1098.055 where: short stacking energy: -456.200 Base-Backbone interact. energy: -1.250 local terms energy: -501.757225 where: bonds (distance) C4'-P energy: -94.525 bonds (distance) P-C4' energy: -97.265 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -68.948 tors. eta vs tors. theta energy: -141.063 Dist. restrs. and SS energy: -329.400 (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: 132 Temperature: 0.950000 Total energy: -1869.520113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.520113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.120113 (E_RNA) where: Base-Base interactions energy: -1072.708 where: short stacking energy: -435.848 Base-Backbone interact. energy: -0.128 local terms energy: -485.283682 where: bonds (distance) C4'-P energy: -100.225 bonds (distance) P-C4' energy: -82.066 flat angles C4'-P-C4' energy: -86.729 flat angles P-C4'-P energy: -66.746 tors. eta vs tors. theta energy: -149.518 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1850.204604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.204604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.204604 (E_RNA) where: Base-Base interactions energy: -1060.853 where: short stacking energy: -441.481 Base-Backbone interact. energy: -3.225 local terms energy: -453.126534 where: bonds (distance) C4'-P energy: -74.948 bonds (distance) P-C4' energy: -80.040 flat angles C4'-P-C4' energy: -99.498 flat angles P-C4'-P energy: -59.817 tors. eta vs tors. theta energy: -138.823 Dist. restrs. and SS energy: -333.000 (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: 132 Temperature: 1.050000 Total energy: -1789.712074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.712074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.912074 (E_RNA) where: Base-Base interactions energy: -1012.731 where: short stacking energy: -411.373 Base-Backbone interact. energy: -0.870 local terms energy: -450.310674 where: bonds (distance) C4'-P energy: -72.647 bonds (distance) P-C4' energy: -86.147 flat angles C4'-P-C4' energy: -99.758 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -128.900 Dist. restrs. and SS energy: -325.800 (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: 132 Temperature: 1.100000 Total energy: -1724.009220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.009220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.009220 (E_RNA) where: Base-Base interactions energy: -975.579 where: short stacking energy: -384.003 Base-Backbone interact. energy: -0.892 local terms energy: -450.537647 where: bonds (distance) C4'-P energy: -89.937 bonds (distance) P-C4' energy: -82.165 flat angles C4'-P-C4' energy: -93.360 flat angles P-C4'-P energy: -67.273 tors. eta vs tors. theta energy: -117.802 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: 132 Temperature: 1.150000 Total energy: -1686.701133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.701133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.901133 (E_RNA) where: Base-Base interactions energy: -912.608 where: short stacking energy: -369.106 Base-Backbone interact. energy: 1.493 local terms energy: -449.786599 where: bonds (distance) C4'-P energy: -89.013 bonds (distance) P-C4' energy: -78.356 flat angles C4'-P-C4' energy: -97.318 flat angles P-C4'-P energy: -63.043 tors. eta vs tors. theta energy: -122.057 Dist. restrs. and SS energy: -325.800 (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: 132 Temperature: 1.200000 Total energy: -1570.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.806833 (E_RNA) where: Base-Base interactions energy: -893.406 where: short stacking energy: -348.090 Base-Backbone interact. energy: 6.631 local terms energy: -394.032073 where: bonds (distance) C4'-P energy: -70.747 bonds (distance) P-C4' energy: -82.012 flat angles C4'-P-C4' energy: -78.668 flat angles P-C4'-P energy: -56.689 tors. eta vs tors. theta energy: -105.916 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: 132 Temperature: 1.250000 Total energy: -1523.293163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.293163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.493163 (E_RNA) where: Base-Base interactions energy: -860.638 where: short stacking energy: -333.660 Base-Backbone interact. energy: 5.774 local terms energy: -387.629544 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -91.926 flat angles P-C4'-P energy: -65.782 tors. eta vs tors. theta energy: -101.859 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: 132 Temperature: 1.300000 Total energy: -1428.947584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.947584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.947584 (E_RNA) where: Base-Base interactions energy: -796.397 where: short stacking energy: -328.647 Base-Backbone interact. energy: 3.166 local terms energy: -347.716354 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -93.598 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1102.407538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.407538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.207538 (E_RNA) where: Base-Base interactions energy: -592.217 where: short stacking energy: -259.366 Base-Backbone interact. energy: -0.281 local terms energy: -322.708786 where: bonds (distance) C4'-P energy: -71.896 bonds (distance) P-C4' energy: -67.060 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -65.542 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1962.596383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.596383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.596383 (E_RNA) where: Base-Base interactions energy: -1138.116 where: short stacking energy: -450.924 Base-Backbone interact. energy: -0.248 local terms energy: -500.231718 where: bonds (distance) C4'-P energy: -90.884 bonds (distance) P-C4' energy: -98.063 flat angles C4'-P-C4' energy: -100.599 flat angles P-C4'-P energy: -63.862 tors. eta vs tors. theta energy: -146.823 Dist. restrs. and SS energy: -324.000 (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: 133 Temperature: 0.950000 Total energy: -1896.283335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.283335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.083335 (E_RNA) where: Base-Base interactions energy: -1104.303 where: short stacking energy: -438.626 Base-Backbone interact. energy: -1.529 local terms energy: -468.251510 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -91.385 flat angles C4'-P-C4' energy: -97.213 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -147.150 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1888.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.083218 (E_RNA) where: Base-Base interactions energy: -1092.660 where: short stacking energy: -448.479 Base-Backbone interact. energy: -4.544 local terms energy: -477.878817 where: bonds (distance) C4'-P energy: -79.230 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -104.957 flat angles P-C4'-P energy: -56.049 tors. eta vs tors. theta energy: -155.211 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1796.670713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.670713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.070713 (E_RNA) where: Base-Base interactions energy: -1010.113 where: short stacking energy: -401.883 Base-Backbone interact. energy: -2.687 local terms energy: -465.270729 where: bonds (distance) C4'-P energy: -79.602 bonds (distance) P-C4' energy: -87.245 flat angles C4'-P-C4' energy: -99.721 flat angles P-C4'-P energy: -69.843 tors. eta vs tors. theta energy: -128.859 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1742.903975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.903975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.503975 (E_RNA) where: Base-Base interactions energy: -1004.817 where: short stacking energy: -415.799 Base-Backbone interact. energy: 7.430 local terms energy: -434.117405 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -84.355 flat angles P-C4'-P energy: -72.953 tors. eta vs tors. theta energy: -123.623 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1685.981961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.981961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.781961 (E_RNA) where: Base-Base interactions energy: -951.479 where: short stacking energy: -387.389 Base-Backbone interact. energy: 4.082 local terms energy: -407.385518 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -65.680 flat angles C4'-P-C4' energy: -89.638 flat angles P-C4'-P energy: -62.686 tors. eta vs tors. theta energy: -124.072 Dist. restrs. and SS energy: -331.200 (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: 133 Temperature: 1.200000 Total energy: -1554.525557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.525557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.925557 (E_RNA) where: Base-Base interactions energy: -875.420 where: short stacking energy: -343.822 Base-Backbone interact. energy: 0.199 local terms energy: -387.704171 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -78.543 flat angles C4'-P-C4' energy: -91.840 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -103.152 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: 133 Temperature: 1.250000 Total energy: -1488.548622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.548622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.348622 (E_RNA) where: Base-Base interactions energy: -828.091 where: short stacking energy: -342.259 Base-Backbone interact. energy: 3.725 local terms energy: -386.982327 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -69.750 flat angles C4'-P-C4' energy: -78.361 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -109.329 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1427.171134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.171134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.771134 (E_RNA) where: Base-Base interactions energy: -752.440 where: short stacking energy: -306.581 Base-Backbone interact. energy: -2.628 local terms energy: -378.703477 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -61.526 tors. eta vs tors. theta energy: -94.981 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1090.354163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.354163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.354163 (E_RNA) where: Base-Base interactions energy: -577.110 where: short stacking energy: -242.191 Base-Backbone interact. energy: 0.046 local terms energy: -324.289860 where: bonds (distance) C4'-P energy: -74.130 bonds (distance) P-C4' energy: -67.474 flat angles C4'-P-C4' energy: -73.534 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -56.963 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1954.707205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.707205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.107205 (E_RNA) where: Base-Base interactions energy: -1128.790 where: short stacking energy: -460.384 Base-Backbone interact. energy: -3.488 local terms energy: -485.828690 where: bonds (distance) C4'-P energy: -87.561 bonds (distance) P-C4' energy: -88.236 flat angles C4'-P-C4' energy: -102.123 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -148.634 Dist. restrs. and SS energy: -336.600 (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: 134 Temperature: 0.950000 Total energy: -1885.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.996704 (E_RNA) where: Base-Base interactions energy: -1092.232 where: short stacking energy: -458.894 Base-Backbone interact. energy: 0.048 local terms energy: -490.812440 where: bonds (distance) C4'-P energy: -78.966 bonds (distance) P-C4' energy: -92.940 flat angles C4'-P-C4' energy: -100.247 flat angles P-C4'-P energy: -69.091 tors. eta vs tors. theta energy: -149.568 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: 134 Temperature: 1.000000 Total energy: -1894.268998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.268998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.668998 (E_RNA) where: Base-Base interactions energy: -1101.850 where: short stacking energy: -440.566 Base-Backbone interact. energy: 0.920 local terms energy: -483.739012 where: bonds (distance) C4'-P energy: -80.450 bonds (distance) P-C4' energy: -78.016 flat angles C4'-P-C4' energy: -102.838 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -147.799 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1793.696588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.696588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.896588 (E_RNA) where: Base-Base interactions energy: -1045.446 where: short stacking energy: -419.232 Base-Backbone interact. energy: -0.310 local terms energy: -431.140765 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -82.616 flat angles P-C4'-P energy: -66.397 tors. eta vs tors. theta energy: -138.662 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1694.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.257019 (E_RNA) where: Base-Base interactions energy: -976.492 where: short stacking energy: -391.220 Base-Backbone interact. energy: 3.423 local terms energy: -419.187492 where: bonds (distance) C4'-P energy: -74.191 bonds (distance) P-C4' energy: -70.091 flat angles C4'-P-C4' energy: -91.139 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -120.683 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1678.069392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.069392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.469392 (E_RNA) where: Base-Base interactions energy: -933.633 where: short stacking energy: -396.137 Base-Backbone interact. energy: 0.935 local terms energy: -435.771321 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -101.896 flat angles P-C4'-P energy: -56.110 tors. eta vs tors. theta energy: -123.292 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1622.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.373317 (E_RNA) where: Base-Base interactions energy: -895.668 where: short stacking energy: -358.384 Base-Backbone interact. energy: -1.379 local terms energy: -421.325773 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -91.578 flat angles C4'-P-C4' energy: -86.164 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -106.841 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1531.557253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.557253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.757253 (E_RNA) where: Base-Base interactions energy: -851.089 where: short stacking energy: -349.983 Base-Backbone interact. energy: -2.165 local terms energy: -379.503308 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -71.681 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -58.163 tors. eta vs tors. theta energy: -104.823 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1431.568716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.568716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.968716 (E_RNA) where: Base-Base interactions energy: -795.750 where: short stacking energy: -298.689 Base-Backbone interact. energy: 12.365 local terms energy: -338.583239 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -66.289 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -81.723 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1099.727156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.727156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.327156 (E_RNA) where: Base-Base interactions energy: -595.938 where: short stacking energy: -261.918 Base-Backbone interact. energy: 1.676 local terms energy: -329.064783 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -83.843 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -61.745 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1945.986335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.986335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.586335 (E_RNA) where: Base-Base interactions energy: -1112.933 where: short stacking energy: -457.441 Base-Backbone interact. energy: 0.645 local terms energy: -504.297725 where: bonds (distance) C4'-P energy: -93.066 bonds (distance) P-C4' energy: -93.896 flat angles C4'-P-C4' energy: -103.290 flat angles P-C4'-P energy: -68.787 tors. eta vs tors. theta energy: -145.259 Dist. restrs. and SS energy: -329.400 (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: 135 Temperature: 0.950000 Total energy: -1893.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.171337 (E_RNA) where: Base-Base interactions energy: -1075.881 where: short stacking energy: -442.194 Base-Backbone interact. energy: -1.473 local terms energy: -499.816990 where: bonds (distance) C4'-P energy: -95.684 bonds (distance) P-C4' energy: -84.278 flat angles C4'-P-C4' energy: -106.211 flat angles P-C4'-P energy: -68.420 tors. eta vs tors. theta energy: -145.224 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1870.078073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.078073 (E_RNA) where: Base-Base interactions energy: -1063.670 where: short stacking energy: -428.948 Base-Backbone interact. energy: -1.838 local terms energy: -489.570064 where: bonds (distance) C4'-P energy: -96.046 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -99.981 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -148.943 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: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1790.411887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.411887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.011887 (E_RNA) where: Base-Base interactions energy: -1011.172 where: short stacking energy: -414.929 Base-Backbone interact. energy: 3.638 local terms energy: -462.478116 where: bonds (distance) C4'-P energy: -82.223 bonds (distance) P-C4' energy: -82.920 flat angles C4'-P-C4' energy: -101.784 flat angles P-C4'-P energy: -64.042 tors. eta vs tors. theta energy: -131.508 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1711.119057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.119057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.919057 (E_RNA) where: Base-Base interactions energy: -985.310 where: short stacking energy: -379.269 Base-Backbone interact. energy: 0.059 local terms energy: -430.668654 where: bonds (distance) C4'-P energy: -78.538 bonds (distance) P-C4' energy: -91.567 flat angles C4'-P-C4' energy: -84.226 flat angles P-C4'-P energy: -64.888 tors. eta vs tors. theta energy: -111.450 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1643.402929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.402929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.602929 (E_RNA) where: Base-Base interactions energy: -924.314 where: short stacking energy: -372.223 Base-Backbone interact. energy: 5.368 local terms energy: -407.657196 where: bonds (distance) C4'-P energy: -77.975 bonds (distance) P-C4' energy: -69.938 flat angles C4'-P-C4' energy: -78.073 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -120.003 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1598.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.892678 (E_RNA) where: Base-Base interactions energy: -872.875 where: short stacking energy: -348.975 Base-Backbone interact. energy: -1.299 local terms energy: -418.718936 where: bonds (distance) C4'-P energy: -71.905 bonds (distance) P-C4' energy: -78.315 flat angles C4'-P-C4' energy: -92.369 flat angles P-C4'-P energy: -60.624 tors. eta vs tors. theta energy: -115.507 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1519.151862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.151862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.351862 (E_RNA) where: Base-Base interactions energy: -842.216 where: short stacking energy: -326.335 Base-Backbone interact. energy: 0.124 local terms energy: -360.259302 where: bonds (distance) C4'-P energy: -75.241 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -75.495 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -101.070 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1406.979606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.979606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.979606 (E_RNA) where: Base-Base interactions energy: -809.504 where: short stacking energy: -302.945 Base-Backbone interact. energy: 3.583 local terms energy: -322.058650 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -62.645 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -86.115 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1101.146050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.346050 (E_RNA) where: Base-Base interactions energy: -561.299 where: short stacking energy: -226.619 Base-Backbone interact. energy: -1.850 local terms energy: -338.196518 where: bonds (distance) C4'-P energy: -82.588 bonds (distance) P-C4' energy: -80.967 flat angles C4'-P-C4' energy: -77.823 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -47.156 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: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1964.980954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.980954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.380954 (E_RNA) where: Base-Base interactions energy: -1134.384 where: short stacking energy: -460.289 Base-Backbone interact. energy: -1.478 local terms energy: -492.519850 where: bonds (distance) C4'-P energy: -90.504 bonds (distance) P-C4' energy: -92.876 flat angles C4'-P-C4' energy: -97.069 flat angles P-C4'-P energy: -68.058 tors. eta vs tors. theta energy: -144.012 Dist. restrs. and SS energy: -336.600 (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: 136 Temperature: 0.950000 Total energy: -1905.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.531671 (E_RNA) where: Base-Base interactions energy: -1088.114 where: short stacking energy: -468.627 Base-Backbone interact. energy: -0.283 local terms energy: -491.134303 where: bonds (distance) C4'-P energy: -92.369 bonds (distance) P-C4' energy: -86.361 flat angles C4'-P-C4' energy: -95.949 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -147.695 Dist. restrs. and SS energy: -325.800 (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: 136 Temperature: 1.000000 Total energy: -1867.396523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.396523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.396523 (E_RNA) where: Base-Base interactions energy: -1076.006 where: short stacking energy: -429.232 Base-Backbone interact. energy: 0.734 local terms energy: -477.124569 where: bonds (distance) C4'-P energy: -81.361 bonds (distance) P-C4' energy: -80.015 flat angles C4'-P-C4' energy: -95.493 flat angles P-C4'-P energy: -74.132 tors. eta vs tors. theta energy: -146.124 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1796.854119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.854119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.054119 (E_RNA) where: Base-Base interactions energy: -1034.517 where: short stacking energy: -411.042 Base-Backbone interact. energy: -0.516 local terms energy: -445.021177 where: bonds (distance) C4'-P energy: -70.411 bonds (distance) P-C4' energy: -80.881 flat angles C4'-P-C4' energy: -89.838 flat angles P-C4'-P energy: -71.576 tors. eta vs tors. theta energy: -132.315 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1726.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.608434 (E_RNA) where: Base-Base interactions energy: -980.611 where: short stacking energy: -380.384 Base-Backbone interact. energy: -0.227 local terms energy: -433.770741 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -87.089 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -58.085 tors. eta vs tors. theta energy: -121.823 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: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1652.168582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.168582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.968582 (E_RNA) where: Base-Base interactions energy: -912.753 where: short stacking energy: -375.629 Base-Backbone interact. energy: -1.095 local terms energy: -425.120710 where: bonds (distance) C4'-P energy: -70.806 bonds (distance) P-C4' energy: -90.264 flat angles C4'-P-C4' energy: -89.649 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -116.617 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1585.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.542583 (E_RNA) where: Base-Base interactions energy: -875.664 where: short stacking energy: -347.537 Base-Backbone interact. energy: -0.868 local terms energy: -401.010727 where: bonds (distance) C4'-P energy: -65.287 bonds (distance) P-C4' energy: -83.552 flat angles C4'-P-C4' energy: -81.953 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -113.340 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1480.279093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.279093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.479093 (E_RNA) where: Base-Base interactions energy: -823.711 where: short stacking energy: -332.400 Base-Backbone interact. energy: 3.088 local terms energy: -378.856796 where: bonds (distance) C4'-P energy: -84.873 bonds (distance) P-C4' energy: -74.804 flat angles C4'-P-C4' energy: -81.101 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -92.148 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: 136 Temperature: 1.300000 Total energy: -1429.581763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.581763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.381763 (E_RNA) where: Base-Base interactions energy: -757.853 where: short stacking energy: -309.372 Base-Backbone interact. energy: 5.237 local terms energy: -381.765377 where: bonds (distance) C4'-P energy: -83.709 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -86.372 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -99.650 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: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1106.554243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.554243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.154243 (E_RNA) where: Base-Base interactions energy: -577.463 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.146 local terms energy: -316.544953 where: bonds (distance) C4'-P energy: -74.607 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -46.469 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1938.210797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.210797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.010797 (E_RNA) where: Base-Base interactions energy: -1091.750 where: short stacking energy: -452.358 Base-Backbone interact. energy: -1.826 local terms energy: -513.434751 where: bonds (distance) C4'-P energy: -100.618 bonds (distance) P-C4' energy: -87.075 flat angles C4'-P-C4' energy: -100.951 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -151.038 Dist. restrs. and SS energy: -331.200 (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: 137 Temperature: 0.950000 Total energy: -1897.222429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.222429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.022429 (E_RNA) where: Base-Base interactions energy: -1094.024 where: short stacking energy: -445.732 Base-Backbone interact. energy: -0.679 local terms energy: -498.318875 where: bonds (distance) C4'-P energy: -87.837 bonds (distance) P-C4' energy: -86.621 flat angles C4'-P-C4' energy: -100.454 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -150.370 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: 137 Temperature: 1.000000 Total energy: -1875.859675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.859675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.259675 (E_RNA) where: Base-Base interactions energy: -1090.059 where: short stacking energy: -466.680 Base-Backbone interact. energy: 0.315 local terms energy: -476.515431 where: bonds (distance) C4'-P energy: -77.168 bonds (distance) P-C4' energy: -80.095 flat angles C4'-P-C4' energy: -103.562 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -153.665 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1819.623898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.623898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.623898 (E_RNA) where: Base-Base interactions energy: -1031.378 where: short stacking energy: -438.712 Base-Backbone interact. energy: 0.235 local terms energy: -473.480242 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -82.595 flat angles C4'-P-C4' energy: -107.387 flat angles P-C4'-P energy: -65.042 tors. eta vs tors. theta energy: -131.655 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: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1682.042323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.042323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.242323 (E_RNA) where: Base-Base interactions energy: -966.780 where: short stacking energy: -372.349 Base-Backbone interact. energy: -2.600 local terms energy: -413.861756 where: bonds (distance) C4'-P energy: -75.856 bonds (distance) P-C4' energy: -75.523 flat angles C4'-P-C4' energy: -90.992 flat angles P-C4'-P energy: -55.468 tors. eta vs tors. theta energy: -116.023 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: 137 Temperature: 1.150000 Total energy: -1663.079239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.079239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.679239 (E_RNA) where: Base-Base interactions energy: -937.549 where: short stacking energy: -373.904 Base-Backbone interact. energy: 2.135 local terms energy: -416.265222 where: bonds (distance) C4'-P energy: -82.289 bonds (distance) P-C4' energy: -71.634 flat angles C4'-P-C4' energy: -93.060 flat angles P-C4'-P energy: -51.711 tors. eta vs tors. theta energy: -117.571 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1562.364830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.364830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.964830 (E_RNA) where: Base-Base interactions energy: -886.060 where: short stacking energy: -325.296 Base-Backbone interact. energy: -0.423 local terms energy: -382.481602 where: bonds (distance) C4'-P energy: -73.720 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -52.327 tors. eta vs tors. theta energy: -101.807 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: 137 Temperature: 1.250000 Total energy: -1533.823519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.823519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.223519 (E_RNA) where: Base-Base interactions energy: -836.381 where: short stacking energy: -329.289 Base-Backbone interact. energy: -0.851 local terms energy: -386.991419 where: bonds (distance) C4'-P energy: -67.774 bonds (distance) P-C4' energy: -77.533 flat angles C4'-P-C4' energy: -84.760 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -104.987 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1361.440561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.440561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.040561 (E_RNA) where: Base-Base interactions energy: -740.456 where: short stacking energy: -296.773 Base-Backbone interact. energy: 3.014 local terms energy: -339.598224 where: bonds (distance) C4'-P energy: -68.058 bonds (distance) P-C4' energy: -74.105 flat angles C4'-P-C4' energy: -62.706 flat angles P-C4'-P energy: -55.411 tors. eta vs tors. theta energy: -79.317 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: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1091.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.242768 (E_RNA) where: Base-Base interactions energy: -597.850 where: short stacking energy: -269.177 Base-Backbone interact. energy: 0.851 local terms energy: -305.243650 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -74.624 flat angles P-C4'-P energy: -45.828 tors. eta vs tors. theta energy: -68.261 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1955.295048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.295048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.895048 (E_RNA) where: Base-Base interactions energy: -1130.664 where: short stacking energy: -476.969 Base-Backbone interact. energy: -0.602 local terms energy: -494.629098 where: bonds (distance) C4'-P energy: -91.735 bonds (distance) P-C4' energy: -92.480 flat angles C4'-P-C4' energy: -97.436 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -149.693 Dist. restrs. and SS energy: -329.400 (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: 138 Temperature: 0.950000 Total energy: -1891.438783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.438783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.238783 (E_RNA) where: Base-Base interactions energy: -1081.099 where: short stacking energy: -429.298 Base-Backbone interact. energy: -0.097 local terms energy: -488.042106 where: bonds (distance) C4'-P energy: -94.250 bonds (distance) P-C4' energy: -99.392 flat angles C4'-P-C4' energy: -87.687 flat angles P-C4'-P energy: -61.934 tors. eta vs tors. theta energy: -144.780 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1830.629532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.629532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.629532 (E_RNA) where: Base-Base interactions energy: -1053.919 where: short stacking energy: -440.164 Base-Backbone interact. energy: -0.158 local terms energy: -461.553008 where: bonds (distance) C4'-P energy: -90.635 bonds (distance) P-C4' energy: -75.027 flat angles C4'-P-C4' energy: -98.547 flat angles P-C4'-P energy: -59.825 tors. eta vs tors. theta energy: -137.519 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1838.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.721893 (E_RNA) where: Base-Base interactions energy: -1056.384 where: short stacking energy: -435.015 Base-Backbone interact. energy: -1.654 local terms energy: -459.684285 where: bonds (distance) C4'-P energy: -67.718 bonds (distance) P-C4' energy: -86.653 flat angles C4'-P-C4' energy: -101.656 flat angles P-C4'-P energy: -59.973 tors. eta vs tors. theta energy: -143.683 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: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1734.789419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.789419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.389419 (E_RNA) where: Base-Base interactions energy: -996.754 where: short stacking energy: -402.845 Base-Backbone interact. energy: -0.581 local terms energy: -435.054359 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -99.113 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -122.700 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1634.698982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.698982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.498982 (E_RNA) where: Base-Base interactions energy: -915.540 where: short stacking energy: -369.664 Base-Backbone interact. energy: 0.583 local terms energy: -406.541905 where: bonds (distance) C4'-P energy: -72.062 bonds (distance) P-C4' energy: -79.585 flat angles C4'-P-C4' energy: -91.984 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -120.972 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1579.004868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.004868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.804868 (E_RNA) where: Base-Base interactions energy: -874.211 where: short stacking energy: -359.483 Base-Backbone interact. energy: 5.715 local terms energy: -397.308886 where: bonds (distance) C4'-P energy: -86.829 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -78.788 flat angles P-C4'-P energy: -51.222 tors. eta vs tors. theta energy: -120.736 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1515.796686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.796686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.596686 (E_RNA) where: Base-Base interactions energy: -838.735 where: short stacking energy: -324.427 Base-Backbone interact. energy: -0.388 local terms energy: -390.473611 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -73.090 flat angles C4'-P-C4' energy: -79.766 flat angles P-C4'-P energy: -69.671 tors. eta vs tors. theta energy: -95.219 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: 138 Temperature: 1.300000 Total energy: -1427.209174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.209174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.609174 (E_RNA) where: Base-Base interactions energy: -760.186 where: short stacking energy: -319.301 Base-Backbone interact. energy: -0.604 local terms energy: -374.819211 where: bonds (distance) C4'-P energy: -80.348 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -103.164 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1043.428875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.428875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.828875 (E_RNA) where: Base-Base interactions energy: -548.734 where: short stacking energy: -236.819 Base-Backbone interact. energy: 3.810 local terms energy: -314.905315 where: bonds (distance) C4'-P energy: -71.476 bonds (distance) P-C4' energy: -72.952 flat angles C4'-P-C4' energy: -81.642 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -51.911 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1965.414800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.414800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.214800 (E_RNA) where: Base-Base interactions energy: -1141.261 where: short stacking energy: -472.206 Base-Backbone interact. energy: -2.110 local terms energy: -499.844006 where: bonds (distance) C4'-P energy: -92.418 bonds (distance) P-C4' energy: -90.854 flat angles C4'-P-C4' energy: -116.559 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -146.436 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1914.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.584957 (E_RNA) where: Base-Base interactions energy: -1097.456 where: short stacking energy: -426.356 Base-Backbone interact. energy: -1.579 local terms energy: -489.550189 where: bonds (distance) C4'-P energy: -73.448 bonds (distance) P-C4' energy: -89.619 flat angles C4'-P-C4' energy: -108.243 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -145.191 Dist. restrs. and SS energy: -325.800 (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: 139 Temperature: 1.000000 Total energy: -1813.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.899591 (E_RNA) where: Base-Base interactions energy: -1039.741 where: short stacking energy: -409.660 Base-Backbone interact. energy: 0.515 local terms energy: -453.673707 where: bonds (distance) C4'-P energy: -75.524 bonds (distance) P-C4' energy: -88.408 flat angles C4'-P-C4' energy: -95.873 flat angles P-C4'-P energy: -63.348 tors. eta vs tors. theta energy: -130.521 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: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1835.170626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.170626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.370626 (E_RNA) where: Base-Base interactions energy: -1069.013 where: short stacking energy: -431.680 Base-Backbone interact. energy: 0.926 local terms energy: -441.282730 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -80.816 flat angles C4'-P-C4' energy: -98.690 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -135.149 Dist. restrs. and SS energy: -325.800 (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: 139 Temperature: 1.100000 Total energy: -1739.017380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.017380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.617380 (E_RNA) where: Base-Base interactions energy: -985.789 where: short stacking energy: -403.928 Base-Backbone interact. energy: -3.789 local terms energy: -438.039645 where: bonds (distance) C4'-P energy: -74.857 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -90.649 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -130.724 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1650.271682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.271682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.471682 (E_RNA) where: Base-Base interactions energy: -928.847 where: short stacking energy: -362.653 Base-Backbone interact. energy: -0.979 local terms energy: -412.645538 where: bonds (distance) C4'-P energy: -72.857 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -97.049 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -109.416 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: 139 Temperature: 1.200000 Total energy: -1541.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.205397 (E_RNA) where: Base-Base interactions energy: -836.315 where: short stacking energy: -329.538 Base-Backbone interact. energy: -3.136 local terms energy: -390.753659 where: bonds (distance) C4'-P energy: -85.748 bonds (distance) P-C4' energy: -64.398 flat angles C4'-P-C4' energy: -80.362 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -98.952 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1509.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.341382 (E_RNA) where: Base-Base interactions energy: -849.259 where: short stacking energy: -304.519 Base-Backbone interact. energy: -1.071 local terms energy: -366.010803 where: bonds (distance) C4'-P energy: -71.931 bonds (distance) P-C4' energy: -76.291 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -44.098 tors. eta vs tors. theta energy: -107.569 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1383.327601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.327601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.527601 (E_RNA) where: Base-Base interactions energy: -731.308 where: short stacking energy: -289.357 Base-Backbone interact. energy: 1.022 local terms energy: -372.241380 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -69.689 flat angles C4'-P-C4' energy: -83.827 flat angles P-C4'-P energy: -69.440 tors. eta vs tors. theta energy: -75.762 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1036.033380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.033380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.033380 (E_RNA) where: Base-Base interactions energy: -560.919 where: short stacking energy: -230.558 Base-Backbone interact. energy: 3.071 local terms energy: -298.185782 where: bonds (distance) C4'-P energy: -67.390 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -66.833 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -49.700 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1939.832160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.832160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.432160 (E_RNA) where: Base-Base interactions energy: -1125.825 where: short stacking energy: -481.873 Base-Backbone interact. energy: -2.188 local terms energy: -491.419006 where: bonds (distance) C4'-P energy: -84.821 bonds (distance) P-C4' energy: -90.575 flat angles C4'-P-C4' energy: -96.897 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -150.550 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1919.980948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.980948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.980948 (E_RNA) where: Base-Base interactions energy: -1121.030 where: short stacking energy: -460.189 Base-Backbone interact. energy: 1.960 local terms energy: -494.910890 where: bonds (distance) C4'-P energy: -86.932 bonds (distance) P-C4' energy: -89.382 flat angles C4'-P-C4' energy: -101.063 flat angles P-C4'-P energy: -68.498 tors. eta vs tors. theta energy: -149.036 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1841.572667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.572667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.772667 (E_RNA) where: Base-Base interactions energy: -1057.347 where: short stacking energy: -428.022 Base-Backbone interact. energy: 0.320 local terms energy: -458.744992 where: bonds (distance) C4'-P energy: -96.035 bonds (distance) P-C4' energy: -78.244 flat angles C4'-P-C4' energy: -94.373 flat angles P-C4'-P energy: -62.776 tors. eta vs tors. theta energy: -127.317 Dist. restrs. and SS energy: -325.800 (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: 140 Temperature: 1.050000 Total energy: -1830.477724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.477724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.677724 (E_RNA) where: Base-Base interactions energy: -1066.444 where: short stacking energy: -428.505 Base-Backbone interact. energy: 4.199 local terms energy: -451.433146 where: bonds (distance) C4'-P energy: -90.112 bonds (distance) P-C4' energy: -71.512 flat angles C4'-P-C4' energy: -89.520 flat angles P-C4'-P energy: -62.590 tors. eta vs tors. theta energy: -137.699 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1698.160455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.160455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.760455 (E_RNA) where: Base-Base interactions energy: -950.405 where: short stacking energy: -398.212 Base-Backbone interact. energy: -1.891 local terms energy: -434.464309 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -86.591 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -49.870 tors. eta vs tors. theta energy: -124.637 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1643.259572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.259572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.659572 (E_RNA) where: Base-Base interactions energy: -920.326 where: short stacking energy: -378.010 Base-Backbone interact. energy: -4.018 local terms energy: -409.314822 where: bonds (distance) C4'-P energy: -74.364 bonds (distance) P-C4' energy: -85.572 flat angles C4'-P-C4' energy: -79.599 flat angles P-C4'-P energy: -47.778 tors. eta vs tors. theta energy: -122.002 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1521.672404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.672404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.072404 (E_RNA) where: Base-Base interactions energy: -872.566 where: short stacking energy: -324.536 Base-Backbone interact. energy: 5.432 local terms energy: -380.938444 where: bonds (distance) C4'-P energy: -77.508 bonds (distance) P-C4' energy: -74.061 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -106.024 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1544.392278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.392278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.392278 (E_RNA) where: Base-Base interactions energy: -862.858 where: short stacking energy: -341.274 Base-Backbone interact. energy: 2.526 local terms energy: -378.059964 where: bonds (distance) C4'-P energy: -70.599 bonds (distance) P-C4' energy: -86.025 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -105.644 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1410.019036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.019036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.019036 (E_RNA) where: Base-Base interactions energy: -755.268 where: short stacking energy: -310.282 Base-Backbone interact. energy: 3.452 local terms energy: -370.203086 where: bonds (distance) C4'-P energy: -80.032 bonds (distance) P-C4' energy: -70.888 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -83.005 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1021.364703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.364703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.564703 (E_RNA) where: Base-Base interactions energy: -524.250 where: short stacking energy: -224.243 Base-Backbone interact. energy: 1.451 local terms energy: -307.765562 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -89.183 flat angles C4'-P-C4' energy: -76.425 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -59.878 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1919.480796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.480796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.680796 (E_RNA) where: Base-Base interactions energy: -1107.468 where: short stacking energy: -449.925 Base-Backbone interact. energy: -2.849 local terms energy: -483.364374 where: bonds (distance) C4'-P energy: -89.931 bonds (distance) P-C4' energy: -80.344 flat angles C4'-P-C4' energy: -105.124 flat angles P-C4'-P energy: -71.219 tors. eta vs tors. theta energy: -136.747 Dist. restrs. and SS energy: -325.800 (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: 141 Temperature: 0.950000 Total energy: -1912.535492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.535492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.935492 (E_RNA) where: Base-Base interactions energy: -1101.103 where: short stacking energy: -444.024 Base-Backbone interact. energy: -2.689 local terms energy: -490.142923 where: bonds (distance) C4'-P energy: -83.916 bonds (distance) P-C4' energy: -86.487 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -70.361 tors. eta vs tors. theta energy: -146.139 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: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1834.891670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.891670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.091670 (E_RNA) where: Base-Base interactions energy: -1055.053 where: short stacking energy: -425.662 Base-Backbone interact. energy: 0.327 local terms energy: -463.364995 where: bonds (distance) C4'-P energy: -78.382 bonds (distance) P-C4' energy: -90.951 flat angles C4'-P-C4' energy: -100.270 flat angles P-C4'-P energy: -59.675 tors. eta vs tors. theta energy: -134.087 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1813.872316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.872316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.272316 (E_RNA) where: Base-Base interactions energy: -1033.176 where: short stacking energy: -411.247 Base-Backbone interact. energy: -1.165 local terms energy: -451.931553 where: bonds (distance) C4'-P energy: -74.733 bonds (distance) P-C4' energy: -91.798 flat angles C4'-P-C4' energy: -87.849 flat angles P-C4'-P energy: -60.808 tors. eta vs tors. theta energy: -136.743 Dist. restrs. and SS energy: -327.600 (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: 141 Temperature: 1.100000 Total energy: -1697.172694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.172694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.972694 (E_RNA) where: Base-Base interactions energy: -975.880 where: short stacking energy: -382.334 Base-Backbone interact. energy: -2.530 local terms energy: -405.562457 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -93.686 flat angles P-C4'-P energy: -46.914 tors. eta vs tors. theta energy: -115.654 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1651.756233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.756233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.156233 (E_RNA) where: Base-Base interactions energy: -921.494 where: short stacking energy: -387.769 Base-Backbone interact. energy: 0.021 local terms energy: -420.682720 where: bonds (distance) C4'-P energy: -82.992 bonds (distance) P-C4' energy: -76.541 flat angles C4'-P-C4' energy: -92.378 flat angles P-C4'-P energy: -55.129 tors. eta vs tors. theta energy: -113.642 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1570.338508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.338508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.738508 (E_RNA) where: Base-Base interactions energy: -867.034 where: short stacking energy: -356.154 Base-Backbone interact. energy: 2.543 local terms energy: -414.248029 where: bonds (distance) C4'-P energy: -76.013 bonds (distance) P-C4' energy: -72.104 flat angles C4'-P-C4' energy: -90.400 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -124.084 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1556.917052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.917052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.917052 (E_RNA) where: Base-Base interactions energy: -846.321 where: short stacking energy: -341.764 Base-Backbone interact. energy: -1.374 local terms energy: -403.221609 where: bonds (distance) C4'-P energy: -72.766 bonds (distance) P-C4' energy: -84.397 flat angles C4'-P-C4' energy: -85.008 flat angles P-C4'-P energy: -57.324 tors. eta vs tors. theta energy: -103.727 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1383.753367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.753367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.553367 (E_RNA) where: Base-Base interactions energy: -749.534 where: short stacking energy: -286.869 Base-Backbone interact. energy: -0.021 local terms energy: -338.998257 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -77.822 flat angles C4'-P-C4' energy: -84.933 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -76.279 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1049.069559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.069559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.069559 (E_RNA) where: Base-Base interactions energy: -544.774 where: short stacking energy: -221.998 Base-Backbone interact. energy: -0.572 local terms energy: -305.723471 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -75.867 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -59.241 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1957.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.758914 (E_RNA) where: Base-Base interactions energy: -1138.235 where: short stacking energy: -480.376 Base-Backbone interact. energy: -1.479 local terms energy: -494.044095 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -87.897 flat angles C4'-P-C4' energy: -104.625 flat angles P-C4'-P energy: -74.694 tors. eta vs tors. theta energy: -154.220 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1908.728154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.728154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.928154 (E_RNA) where: Base-Base interactions energy: -1082.595 where: short stacking energy: -445.769 Base-Backbone interact. energy: -1.438 local terms energy: -498.895139 where: bonds (distance) C4'-P energy: -91.895 bonds (distance) P-C4' energy: -85.194 flat angles C4'-P-C4' energy: -104.340 flat angles P-C4'-P energy: -70.418 tors. eta vs tors. theta energy: -147.049 Dist. restrs. and SS energy: -325.800 (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: 142 Temperature: 1.000000 Total energy: -1868.146027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.146027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.346027 (E_RNA) where: Base-Base interactions energy: -1054.575 where: short stacking energy: -436.079 Base-Backbone interact. energy: -2.125 local terms energy: -485.645997 where: bonds (distance) C4'-P energy: -83.124 bonds (distance) P-C4' energy: -91.652 flat angles C4'-P-C4' energy: -104.452 flat angles P-C4'-P energy: -61.927 tors. eta vs tors. theta energy: -144.490 Dist. restrs. and SS energy: -325.800 (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: 142 Temperature: 1.050000 Total energy: -1778.496057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.496057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.096057 (E_RNA) where: Base-Base interactions energy: -1019.727 where: short stacking energy: -424.414 Base-Backbone interact. energy: 1.348 local terms energy: -439.717201 where: bonds (distance) C4'-P energy: -80.967 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -88.025 flat angles P-C4'-P energy: -66.560 tors. eta vs tors. theta energy: -131.203 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: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1732.322601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.322601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.722601 (E_RNA) where: Base-Base interactions energy: -1013.728 where: short stacking energy: -395.208 Base-Backbone interact. energy: 0.846 local terms energy: -418.840410 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -74.072 flat angles C4'-P-C4' energy: -92.905 flat angles P-C4'-P energy: -56.085 tors. eta vs tors. theta energy: -122.694 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1659.173796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.173796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.773796 (E_RNA) where: Base-Base interactions energy: -932.331 where: short stacking energy: -390.604 Base-Backbone interact. energy: 3.320 local terms energy: -418.762369 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -85.348 flat angles C4'-P-C4' energy: -91.143 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -129.165 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1629.747888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.747888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.347888 (E_RNA) where: Base-Base interactions energy: -898.759 where: short stacking energy: -358.962 Base-Backbone interact. energy: -2.759 local terms energy: -407.829716 where: bonds (distance) C4'-P energy: -77.733 bonds (distance) P-C4' energy: -81.216 flat angles C4'-P-C4' energy: -77.846 flat angles P-C4'-P energy: -57.338 tors. eta vs tors. theta energy: -113.695 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1545.050258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.050258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.850258 (E_RNA) where: Base-Base interactions energy: -862.822 where: short stacking energy: -323.791 Base-Backbone interact. energy: -1.688 local terms energy: -376.340137 where: bonds (distance) C4'-P energy: -64.520 bonds (distance) P-C4' energy: -65.537 flat angles C4'-P-C4' energy: -92.777 flat angles P-C4'-P energy: -50.578 tors. eta vs tors. theta energy: -102.928 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1378.008871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.008871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.208871 (E_RNA) where: Base-Base interactions energy: -747.898 where: short stacking energy: -295.462 Base-Backbone interact. energy: -2.807 local terms energy: -346.504501 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -86.259 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -81.406 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1059.231102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.231102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.031102 (E_RNA) where: Base-Base interactions energy: -563.217 where: short stacking energy: -229.654 Base-Backbone interact. energy: -1.281 local terms energy: -298.533451 where: bonds (distance) C4'-P energy: -63.611 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -62.748 flat angles P-C4'-P energy: -51.973 tors. eta vs tors. theta energy: -53.247 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: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1939.980206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.980206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.380206 (E_RNA) where: Base-Base interactions energy: -1108.283 where: short stacking energy: -474.376 Base-Backbone interact. energy: -1.580 local terms energy: -511.518007 where: bonds (distance) C4'-P energy: -86.065 bonds (distance) P-C4' energy: -89.036 flat angles C4'-P-C4' energy: -108.922 flat angles P-C4'-P energy: -75.593 tors. eta vs tors. theta energy: -151.902 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: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1915.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.565833 (E_RNA) where: Base-Base interactions energy: -1103.388 where: short stacking energy: -447.095 Base-Backbone interact. energy: -3.384 local terms energy: -486.793910 where: bonds (distance) C4'-P energy: -79.784 bonds (distance) P-C4' energy: -84.865 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -68.939 tors. eta vs tors. theta energy: -147.327 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: 143 Temperature: 1.000000 Total energy: -1849.970114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.970114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.570114 (E_RNA) where: Base-Base interactions energy: -1061.374 where: short stacking energy: -427.994 Base-Backbone interact. energy: 0.999 local terms energy: -478.195269 where: bonds (distance) C4'-P energy: -87.982 bonds (distance) P-C4' energy: -85.961 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -74.736 tors. eta vs tors. theta energy: -139.801 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1795.393949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.393949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.393949 (E_RNA) where: Base-Base interactions energy: -1023.060 where: short stacking energy: -425.862 Base-Backbone interact. energy: -1.234 local terms energy: -465.100483 where: bonds (distance) C4'-P energy: -70.628 bonds (distance) P-C4' energy: -91.415 flat angles C4'-P-C4' energy: -100.364 flat angles P-C4'-P energy: -67.315 tors. eta vs tors. theta energy: -135.379 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: 143 Temperature: 1.100000 Total energy: -1733.403860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.403860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.603860 (E_RNA) where: Base-Base interactions energy: -972.477 where: short stacking energy: -397.348 Base-Backbone interact. energy: 8.477 local terms energy: -461.603543 where: bonds (distance) C4'-P energy: -84.936 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -101.452 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -133.370 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1673.750496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.750496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.150496 (E_RNA) where: Base-Base interactions energy: -943.068 where: short stacking energy: -389.336 Base-Backbone interact. energy: 2.015 local terms energy: -432.098106 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -84.125 flat angles C4'-P-C4' energy: -91.077 flat angles P-C4'-P energy: -54.779 tors. eta vs tors. theta energy: -124.641 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1610.572333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.572333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.772333 (E_RNA) where: Base-Base interactions energy: -881.144 where: short stacking energy: -347.468 Base-Backbone interact. energy: 0.367 local terms energy: -421.996065 where: bonds (distance) C4'-P energy: -67.590 bonds (distance) P-C4' energy: -83.210 flat angles C4'-P-C4' energy: -98.344 flat angles P-C4'-P energy: -60.008 tors. eta vs tors. theta energy: -112.844 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1582.820259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.820259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.420259 (E_RNA) where: Base-Base interactions energy: -884.464 where: short stacking energy: -364.849 Base-Backbone interact. energy: 2.804 local terms energy: -398.759641 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -86.509 flat angles C4'-P-C4' energy: -85.357 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -110.590 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1354.685511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.685511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.685511 (E_RNA) where: Base-Base interactions energy: -740.102 where: short stacking energy: -285.427 Base-Backbone interact. energy: 0.991 local terms energy: -345.574719 where: bonds (distance) C4'-P energy: -72.270 bonds (distance) P-C4' energy: -69.201 flat angles C4'-P-C4' energy: -77.454 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -83.546 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1053.593691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.593691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.993691 (E_RNA) where: Base-Base interactions energy: -541.380 where: short stacking energy: -240.665 Base-Backbone interact. energy: -1.498 local terms energy: -327.116094 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -79.980 flat angles P-C4'-P energy: -53.300 tors. eta vs tors. theta energy: -61.246 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: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1933.073863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.073863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.873863 (E_RNA) where: Base-Base interactions energy: -1110.789 where: short stacking energy: -470.822 Base-Backbone interact. energy: -2.779 local terms energy: -497.306077 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -79.189 flat angles C4'-P-C4' energy: -99.676 flat angles P-C4'-P energy: -78.224 tors. eta vs tors. theta energy: -150.621 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1917.970385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.970385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.770385 (E_RNA) where: Base-Base interactions energy: -1095.967 where: short stacking energy: -440.656 Base-Backbone interact. energy: -0.951 local terms energy: -498.852337 where: bonds (distance) C4'-P energy: -89.900 bonds (distance) P-C4' energy: -85.276 flat angles C4'-P-C4' energy: -102.265 flat angles P-C4'-P energy: -81.540 tors. eta vs tors. theta energy: -139.871 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: 144 Temperature: 1.000000 Total energy: -1855.395962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.395962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.995962 (E_RNA) where: Base-Base interactions energy: -1063.778 where: short stacking energy: -434.254 Base-Backbone interact. energy: -0.780 local terms energy: -479.438055 where: bonds (distance) C4'-P energy: -95.614 bonds (distance) P-C4' energy: -80.202 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -67.234 tors. eta vs tors. theta energy: -143.226 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1786.603390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.603390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.203390 (E_RNA) where: Base-Base interactions energy: -1040.076 where: short stacking energy: -427.920 Base-Backbone interact. energy: 11.210 local terms energy: -446.337260 where: bonds (distance) C4'-P energy: -84.237 bonds (distance) P-C4' energy: -82.985 flat angles C4'-P-C4' energy: -93.869 flat angles P-C4'-P energy: -52.648 tors. eta vs tors. theta energy: -132.599 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1718.555002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.555002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.955002 (E_RNA) where: Base-Base interactions energy: -974.481 where: short stacking energy: -390.162 Base-Backbone interact. energy: -0.443 local terms energy: -434.030919 where: bonds (distance) C4'-P energy: -77.117 bonds (distance) P-C4' energy: -78.698 flat angles C4'-P-C4' energy: -101.946 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -127.038 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1647.414799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.414799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.414799 (E_RNA) where: Base-Base interactions energy: -913.468 where: short stacking energy: -369.153 Base-Backbone interact. energy: 0.457 local terms energy: -410.403193 where: bonds (distance) C4'-P energy: -85.223 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -88.125 flat angles P-C4'-P energy: -59.933 tors. eta vs tors. theta energy: -114.977 Dist. restrs. and SS energy: -324.000 (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: 144 Temperature: 1.200000 Total energy: -1610.055410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.055410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.055410 (E_RNA) where: Base-Base interactions energy: -908.931 where: short stacking energy: -348.163 Base-Backbone interact. energy: 5.210 local terms energy: -400.334242 where: bonds (distance) C4'-P energy: -80.069 bonds (distance) P-C4' energy: -84.768 flat angles C4'-P-C4' energy: -85.258 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -102.367 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: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1611.261437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.261437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.661437 (E_RNA) where: Base-Base interactions energy: -919.760 where: short stacking energy: -354.538 Base-Backbone interact. energy: 2.938 local terms energy: -384.838915 where: bonds (distance) C4'-P energy: -76.274 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -53.961 tors. eta vs tors. theta energy: -118.288 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1370.506214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.506214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.706214 (E_RNA) where: Base-Base interactions energy: -760.151 where: short stacking energy: -305.744 Base-Backbone interact. energy: 1.643 local terms energy: -340.198258 where: bonds (distance) C4'-P energy: -66.321 bonds (distance) P-C4' energy: -74.808 flat angles C4'-P-C4' energy: -73.289 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -92.894 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1080.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.823307 (E_RNA) where: Base-Base interactions energy: -573.338 where: short stacking energy: -237.674 Base-Backbone interact. energy: -1.194 local terms energy: -318.291624 where: bonds (distance) C4'-P energy: -64.806 bonds (distance) P-C4' energy: -86.197 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -56.395 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1944.982232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.982232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.382232 (E_RNA) where: Base-Base interactions energy: -1125.379 where: short stacking energy: -461.512 Base-Backbone interact. energy: -1.680 local terms energy: -490.322912 where: bonds (distance) C4'-P energy: -89.659 bonds (distance) P-C4' energy: -84.122 flat angles C4'-P-C4' energy: -106.371 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -147.039 Dist. restrs. and SS energy: -327.600 (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: 145 Temperature: 0.950000 Total energy: -1885.449766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.449766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.049766 (E_RNA) where: Base-Base interactions energy: -1067.443 where: short stacking energy: -463.852 Base-Backbone interact. energy: 0.214 local terms energy: -488.820434 where: bonds (distance) C4'-P energy: -93.039 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -146.748 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1888.027842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.027842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.027842 (E_RNA) where: Base-Base interactions energy: -1088.510 where: short stacking energy: -451.331 Base-Backbone interact. energy: -0.040 local terms energy: -475.477601 where: bonds (distance) C4'-P energy: -75.638 bonds (distance) P-C4' energy: -82.801 flat angles C4'-P-C4' energy: -100.471 flat angles P-C4'-P energy: -73.328 tors. eta vs tors. theta energy: -143.240 Dist. restrs. and SS energy: -324.000 (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: 145 Temperature: 1.050000 Total energy: -1779.993959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.993959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.593959 (E_RNA) where: Base-Base interactions energy: -1024.785 where: short stacking energy: -407.186 Base-Backbone interact. energy: -0.173 local terms energy: -452.636324 where: bonds (distance) C4'-P energy: -73.766 bonds (distance) P-C4' energy: -85.700 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -131.222 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: 145 Temperature: 1.100000 Total energy: -1679.945581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.945581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.545581 (E_RNA) where: Base-Base interactions energy: -932.119 where: short stacking energy: -390.431 Base-Backbone interact. energy: -3.115 local terms energy: -433.311961 where: bonds (distance) C4'-P energy: -77.135 bonds (distance) P-C4' energy: -80.727 flat angles C4'-P-C4' energy: -97.806 flat angles P-C4'-P energy: -54.275 tors. eta vs tors. theta energy: -123.368 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: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1667.962072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.962072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.362072 (E_RNA) where: Base-Base interactions energy: -936.253 where: short stacking energy: -382.996 Base-Backbone interact. energy: -0.668 local terms energy: -430.440963 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -70.860 flat angles C4'-P-C4' energy: -96.722 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -115.899 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1646.909189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.909189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.909189 (E_RNA) where: Base-Base interactions energy: -928.759 where: short stacking energy: -369.216 Base-Backbone interact. energy: -1.426 local terms energy: -410.724285 where: bonds (distance) C4'-P energy: -77.883 bonds (distance) P-C4' energy: -72.206 flat angles C4'-P-C4' energy: -97.178 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -119.965 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1594.842128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.842128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.442128 (E_RNA) where: Base-Base interactions energy: -897.568 where: short stacking energy: -347.528 Base-Backbone interact. energy: -1.261 local terms energy: -402.613998 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -79.856 flat angles C4'-P-C4' energy: -90.036 flat angles P-C4'-P energy: -51.307 tors. eta vs tors. theta energy: -115.965 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1374.694364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.694364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.494364 (E_RNA) where: Base-Base interactions energy: -738.654 where: short stacking energy: -305.797 Base-Backbone interact. energy: -2.040 local terms energy: -356.799966 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -69.989 flat angles C4'-P-C4' energy: -90.546 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -93.097 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: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1097.949629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.949629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.149629 (E_RNA) where: Base-Base interactions energy: -568.565 where: short stacking energy: -231.794 Base-Backbone interact. energy: 0.531 local terms energy: -330.115950 where: bonds (distance) C4'-P energy: -79.865 bonds (distance) P-C4' energy: -82.950 flat angles C4'-P-C4' energy: -74.334 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -49.943 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: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1961.048071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.048071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.448071 (E_RNA) where: Base-Base interactions energy: -1133.557 where: short stacking energy: -458.682 Base-Backbone interact. energy: -1.531 local terms energy: -525.360857 where: bonds (distance) C4'-P energy: -92.719 bonds (distance) P-C4' energy: -94.081 flat angles C4'-P-C4' energy: -105.099 flat angles P-C4'-P energy: -76.200 tors. eta vs tors. theta energy: -157.261 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: 146 Temperature: 0.950000 Total energy: -1881.130851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.130851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.530851 (E_RNA) where: Base-Base interactions energy: -1059.470 where: short stacking energy: -447.729 Base-Backbone interact. energy: -1.519 local terms energy: -492.541505 where: bonds (distance) C4'-P energy: -86.656 bonds (distance) P-C4' energy: -89.429 flat angles C4'-P-C4' energy: -97.672 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -149.027 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1898.751981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.751981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.151981 (E_RNA) where: Base-Base interactions energy: -1105.302 where: short stacking energy: -446.485 Base-Backbone interact. energy: -3.928 local terms energy: -470.921966 where: bonds (distance) C4'-P energy: -85.795 bonds (distance) P-C4' energy: -84.104 flat angles C4'-P-C4' energy: -93.891 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -144.140 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1794.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.011094 (E_RNA) where: Base-Base interactions energy: -1049.045 where: short stacking energy: -428.825 Base-Backbone interact. energy: 1.702 local terms energy: -428.668450 where: bonds (distance) C4'-P energy: -77.435 bonds (distance) P-C4' energy: -76.229 flat angles C4'-P-C4' energy: -95.022 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -132.083 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1687.208509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.208509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.408509 (E_RNA) where: Base-Base interactions energy: -930.557 where: short stacking energy: -389.985 Base-Backbone interact. energy: -1.446 local terms energy: -447.405876 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -98.627 flat angles P-C4'-P energy: -66.372 tors. eta vs tors. theta energy: -117.871 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1715.237971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.237971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.237971 (E_RNA) where: Base-Base interactions energy: -973.436 where: short stacking energy: -402.669 Base-Backbone interact. energy: 0.922 local terms energy: -445.724285 where: bonds (distance) C4'-P energy: -73.402 bonds (distance) P-C4' energy: -88.257 flat angles C4'-P-C4' energy: -95.238 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -124.276 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1631.836330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.836330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.036330 (E_RNA) where: Base-Base interactions energy: -919.339 where: short stacking energy: -369.589 Base-Backbone interact. energy: 0.186 local terms energy: -395.883105 where: bonds (distance) C4'-P energy: -79.190 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -90.905 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -122.655 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1538.983808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.983808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.983808 (E_RNA) where: Base-Base interactions energy: -874.947 where: short stacking energy: -347.647 Base-Backbone interact. energy: 6.833 local terms energy: -373.869364 where: bonds (distance) C4'-P energy: -73.600 bonds (distance) P-C4' energy: -81.921 flat angles C4'-P-C4' energy: -73.780 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -104.701 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1338.371664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.371664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.171664 (E_RNA) where: Base-Base interactions energy: -716.456 where: short stacking energy: -292.866 Base-Backbone interact. energy: 4.319 local terms energy: -340.034670 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -62.508 flat angles C4'-P-C4' energy: -90.215 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -76.613 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1016.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.550858 (E_RNA) where: Base-Base interactions energy: -530.758 where: short stacking energy: -223.393 Base-Backbone interact. energy: -0.278 local terms energy: -294.515017 where: bonds (distance) C4'-P energy: -65.577 bonds (distance) P-C4' energy: -71.742 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -40.645 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: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1950.012863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.012863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.812863 (E_RNA) where: Base-Base interactions energy: -1152.895 where: short stacking energy: -453.861 Base-Backbone interact. energy: 2.806 local terms energy: -495.723174 where: bonds (distance) C4'-P energy: -91.366 bonds (distance) P-C4' energy: -86.357 flat angles C4'-P-C4' energy: -99.341 flat angles P-C4'-P energy: -63.206 tors. eta vs tors. theta energy: -155.453 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1916.756209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.756209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.756209 (E_RNA) where: Base-Base interactions energy: -1111.699 where: short stacking energy: -472.256 Base-Backbone interact. energy: -2.770 local terms energy: -478.287028 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -95.314 flat angles C4'-P-C4' energy: -91.137 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -143.236 Dist. restrs. and SS energy: -324.000 (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: 147 Temperature: 1.000000 Total energy: -1855.687242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.687242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.887242 (E_RNA) where: Base-Base interactions energy: -1056.616 where: short stacking energy: -441.108 Base-Backbone interact. energy: -2.172 local terms energy: -471.099179 where: bonds (distance) C4'-P energy: -86.317 bonds (distance) P-C4' energy: -86.048 flat angles C4'-P-C4' energy: -100.776 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -141.380 Dist. restrs. and SS energy: -325.800 (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: 147 Temperature: 1.050000 Total energy: -1791.728351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.728351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.928351 (E_RNA) where: Base-Base interactions energy: -1029.493 where: short stacking energy: -425.292 Base-Backbone interact. energy: 0.695 local terms energy: -455.129921 where: bonds (distance) C4'-P energy: -79.812 bonds (distance) P-C4' energy: -78.188 flat angles C4'-P-C4' energy: -96.565 flat angles P-C4'-P energy: -62.300 tors. eta vs tors. theta energy: -138.264 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1741.463115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.463115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.263115 (E_RNA) where: Base-Base interactions energy: -989.700 where: short stacking energy: -401.466 Base-Backbone interact. energy: 0.934 local terms energy: -439.497400 where: bonds (distance) C4'-P energy: -85.810 bonds (distance) P-C4' energy: -79.092 flat angles C4'-P-C4' energy: -94.235 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -118.610 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1694.567785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.567785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.967785 (E_RNA) where: Base-Base interactions energy: -982.023 where: short stacking energy: -404.112 Base-Backbone interact. energy: -0.814 local terms energy: -411.131463 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -87.964 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -122.700 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1609.065977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.065977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.865977 (E_RNA) where: Base-Base interactions energy: -903.781 where: short stacking energy: -357.929 Base-Backbone interact. energy: 5.100 local terms energy: -397.184731 where: bonds (distance) C4'-P energy: -77.131 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -55.033 tors. eta vs tors. theta energy: -113.807 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1534.971578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.971578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.371578 (E_RNA) where: Base-Base interactions energy: -836.562 where: short stacking energy: -344.131 Base-Backbone interact. energy: 1.284 local terms energy: -399.094409 where: bonds (distance) C4'-P energy: -90.638 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -77.035 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -109.462 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1340.087089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.087089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.687089 (E_RNA) where: Base-Base interactions energy: -692.909 where: short stacking energy: -291.043 Base-Backbone interact. energy: -1.930 local terms energy: -369.848297 where: bonds (distance) C4'-P energy: -73.764 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -87.464 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -85.002 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1068.880096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.880096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.080096 (E_RNA) where: Base-Base interactions energy: -585.963 where: short stacking energy: -243.651 Base-Backbone interact. energy: 0.302 local terms energy: -283.418995 where: bonds (distance) C4'-P energy: -66.499 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -39.176 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1952.996671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.996671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.396671 (E_RNA) where: Base-Base interactions energy: -1136.934 where: short stacking energy: -465.823 Base-Backbone interact. energy: -3.041 local terms energy: -494.421803 where: bonds (distance) C4'-P energy: -80.513 bonds (distance) P-C4' energy: -85.209 flat angles C4'-P-C4' energy: -106.786 flat angles P-C4'-P energy: -67.646 tors. eta vs tors. theta energy: -154.268 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1927.690111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.690111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.490111 (E_RNA) where: Base-Base interactions energy: -1112.981 where: short stacking energy: -454.550 Base-Backbone interact. energy: -1.615 local terms energy: -499.894555 where: bonds (distance) C4'-P energy: -91.026 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -103.897 flat angles P-C4'-P energy: -62.726 tors. eta vs tors. theta energy: -146.914 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: 148 Temperature: 1.000000 Total energy: -1875.068872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.068872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.468872 (E_RNA) where: Base-Base interactions energy: -1089.379 where: short stacking energy: -467.502 Base-Backbone interact. energy: -2.005 local terms energy: -465.084960 where: bonds (distance) C4'-P energy: -90.522 bonds (distance) P-C4' energy: -81.286 flat angles C4'-P-C4' energy: -88.972 flat angles P-C4'-P energy: -53.771 tors. eta vs tors. theta energy: -150.535 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1779.253653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.253653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.053653 (E_RNA) where: Base-Base interactions energy: -982.575 where: short stacking energy: -397.647 Base-Backbone interact. energy: -2.562 local terms energy: -471.916099 where: bonds (distance) C4'-P energy: -91.415 bonds (distance) P-C4' energy: -87.436 flat angles C4'-P-C4' energy: -97.845 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -138.572 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: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1691.719245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.719245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.519245 (E_RNA) where: Base-Base interactions energy: -968.096 where: short stacking energy: -385.471 Base-Backbone interact. energy: 0.455 local terms energy: -419.878666 where: bonds (distance) C4'-P energy: -75.105 bonds (distance) P-C4' energy: -75.989 flat angles C4'-P-C4' energy: -93.657 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -115.496 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: 148 Temperature: 1.150000 Total energy: -1647.886869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.886869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.886869 (E_RNA) where: Base-Base interactions energy: -928.953 where: short stacking energy: -377.001 Base-Backbone interact. energy: 0.812 local terms energy: -404.745749 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -74.352 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -53.518 tors. eta vs tors. theta energy: -125.187 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1569.399129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.399129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.399129 (E_RNA) where: Base-Base interactions energy: -862.285 where: short stacking energy: -326.148 Base-Backbone interact. energy: -2.488 local terms energy: -407.625997 where: bonds (distance) C4'-P energy: -74.744 bonds (distance) P-C4' energy: -77.216 flat angles C4'-P-C4' energy: -96.692 flat angles P-C4'-P energy: -61.135 tors. eta vs tors. theta energy: -97.839 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1556.987603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.987603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.187603 (E_RNA) where: Base-Base interactions energy: -867.635 where: short stacking energy: -324.148 Base-Backbone interact. energy: -2.521 local terms energy: -388.031109 where: bonds (distance) C4'-P energy: -66.769 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -83.722 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -98.354 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1378.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.987950 (E_RNA) where: Base-Base interactions energy: -715.831 where: short stacking energy: -276.226 Base-Backbone interact. energy: -1.561 local terms energy: -369.595422 where: bonds (distance) C4'-P energy: -86.613 bonds (distance) P-C4' energy: -76.538 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -48.687 tors. eta vs tors. theta energy: -91.441 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1114.916788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.916788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.516788 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -256.286 Base-Backbone interact. energy: -0.208 local terms energy: -296.025856 where: bonds (distance) C4'-P energy: -64.870 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -61.657 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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1959.806292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.806292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.806292 (E_RNA) where: Base-Base interactions energy: -1125.956 where: short stacking energy: -466.848 Base-Backbone interact. energy: -1.776 local terms energy: -517.074984 where: bonds (distance) C4'-P energy: -86.521 bonds (distance) P-C4' energy: -87.739 flat angles C4'-P-C4' energy: -107.269 flat angles P-C4'-P energy: -77.817 tors. eta vs tors. theta energy: -157.729 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1913.502666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.502666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.702666 (E_RNA) where: Base-Base interactions energy: -1108.815 where: short stacking energy: -443.682 Base-Backbone interact. energy: -1.014 local terms energy: -477.873582 where: bonds (distance) C4'-P energy: -94.379 bonds (distance) P-C4' energy: -73.020 flat angles C4'-P-C4' energy: -99.169 flat angles P-C4'-P energy: -61.764 tors. eta vs tors. theta energy: -149.541 Dist. restrs. and SS energy: -325.800 (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: 149 Temperature: 1.000000 Total energy: -1860.665904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.665904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.665904 (E_RNA) where: Base-Base interactions energy: -1075.513 where: short stacking energy: -451.653 Base-Backbone interact. energy: -1.667 local terms energy: -468.485575 where: bonds (distance) C4'-P energy: -77.531 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -95.116 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -146.790 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: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1795.655104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.655104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.255104 (E_RNA) where: Base-Base interactions energy: -1038.419 where: short stacking energy: -421.420 Base-Backbone interact. energy: -2.907 local terms energy: -442.929161 where: bonds (distance) C4'-P energy: -89.599 bonds (distance) P-C4' energy: -77.753 flat angles C4'-P-C4' energy: -96.948 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -128.375 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: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1696.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.720896 (E_RNA) where: Base-Base interactions energy: -975.462 where: short stacking energy: -363.889 Base-Backbone interact. energy: -0.165 local terms energy: -406.094023 where: bonds (distance) C4'-P energy: -74.086 bonds (distance) P-C4' energy: -71.566 flat angles C4'-P-C4' energy: -93.651 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -112.137 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1640.679096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.679096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.479096 (E_RNA) where: Base-Base interactions energy: -911.460 where: short stacking energy: -370.841 Base-Backbone interact. energy: 4.929 local terms energy: -429.948707 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -76.437 flat angles C4'-P-C4' energy: -93.525 flat angles P-C4'-P energy: -65.778 tors. eta vs tors. theta energy: -119.609 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: 149 Temperature: 1.200000 Total energy: -1541.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.002970 (E_RNA) where: Base-Base interactions energy: -862.473 where: short stacking energy: -345.278 Base-Backbone interact. energy: 1.308 local terms energy: -382.838624 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -88.147 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -111.046 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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1533.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.101510 (E_RNA) where: Base-Base interactions energy: -828.956 where: short stacking energy: -323.030 Base-Backbone interact. energy: 2.677 local terms energy: -400.822592 where: bonds (distance) C4'-P energy: -75.575 bonds (distance) P-C4' energy: -72.515 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -112.585 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1373.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.282298 (E_RNA) where: Base-Base interactions energy: -758.806 where: short stacking energy: -307.188 Base-Backbone interact. energy: -0.768 local terms energy: -336.707784 where: bonds (distance) C4'-P energy: -59.219 bonds (distance) P-C4' energy: -75.447 flat angles C4'-P-C4' energy: -76.072 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -91.724 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1089.201111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.801111 (E_RNA) where: Base-Base interactions energy: -566.405 where: short stacking energy: -243.429 Base-Backbone interact. energy: 4.533 local terms energy: -314.929155 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -77.900 flat angles C4'-P-C4' energy: -78.049 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -55.925 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1963.749852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.749852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.949852 (E_RNA) where: Base-Base interactions energy: -1138.627 where: short stacking energy: -470.353 Base-Backbone interact. energy: -2.528 local terms energy: -514.794374 where: bonds (distance) C4'-P energy: -89.325 bonds (distance) P-C4' energy: -95.306 flat angles C4'-P-C4' energy: -108.641 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -154.764 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1917.465375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.465375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.265375 (E_RNA) where: Base-Base interactions energy: -1103.968 where: short stacking energy: -453.189 Base-Backbone interact. energy: 1.908 local terms energy: -502.205338 where: bonds (distance) C4'-P energy: -92.916 bonds (distance) P-C4' energy: -94.125 flat angles C4'-P-C4' energy: -102.983 flat angles P-C4'-P energy: -64.145 tors. eta vs tors. theta energy: -148.037 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: 150 Temperature: 1.000000 Total energy: -1873.686577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.686577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.886577 (E_RNA) where: Base-Base interactions energy: -1074.765 where: short stacking energy: -444.546 Base-Backbone interact. energy: -2.724 local terms energy: -470.397332 where: bonds (distance) C4'-P energy: -86.086 bonds (distance) P-C4' energy: -82.492 flat angles C4'-P-C4' energy: -88.312 flat angles P-C4'-P energy: -64.795 tors. eta vs tors. theta energy: -148.712 Dist. restrs. and SS energy: -325.800 (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: 150 Temperature: 1.050000 Total energy: -1809.677636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.677636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.477636 (E_RNA) where: Base-Base interactions energy: -1037.022 where: short stacking energy: -431.940 Base-Backbone interact. energy: -1.529 local terms energy: -457.926204 where: bonds (distance) C4'-P energy: -88.186 bonds (distance) P-C4' energy: -83.723 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -65.733 tors. eta vs tors. theta energy: -131.745 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1737.468394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.468394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.068394 (E_RNA) where: Base-Base interactions energy: -988.729 where: short stacking energy: -404.326 Base-Backbone interact. energy: -2.575 local terms energy: -443.765233 where: bonds (distance) C4'-P energy: -90.538 bonds (distance) P-C4' energy: -71.482 flat angles C4'-P-C4' energy: -100.274 flat angles P-C4'-P energy: -58.184 tors. eta vs tors. theta energy: -123.288 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1636.111691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.711691 (E_RNA) where: Base-Base interactions energy: -929.821 where: short stacking energy: -368.805 Base-Backbone interact. energy: -0.741 local terms energy: -412.149644 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -86.247 flat angles C4'-P-C4' energy: -92.333 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -113.291 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: 150 Temperature: 1.200000 Total energy: -1565.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.975086 (E_RNA) where: Base-Base interactions energy: -858.675 where: short stacking energy: -316.563 Base-Backbone interact. energy: -0.270 local terms energy: -401.030036 where: bonds (distance) C4'-P energy: -63.446 bonds (distance) P-C4' energy: -88.828 flat angles C4'-P-C4' energy: -85.739 flat angles P-C4'-P energy: -61.056 tors. eta vs tors. theta energy: -101.960 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1545.674305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.674305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.674305 (E_RNA) where: Base-Base interactions energy: -851.730 where: short stacking energy: -349.865 Base-Backbone interact. energy: 1.315 local terms energy: -407.258927 where: bonds (distance) C4'-P energy: -78.989 bonds (distance) P-C4' energy: -82.027 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -50.688 tors. eta vs tors. theta energy: -111.956 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1441.569053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.569053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.769053 (E_RNA) where: Base-Base interactions energy: -774.642 where: short stacking energy: -304.270 Base-Backbone interact. energy: 0.541 local terms energy: -368.667882 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -72.562 flat angles C4'-P-C4' energy: -82.978 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -87.521 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1135.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.978706 (E_RNA) where: Base-Base interactions energy: -604.758 where: short stacking energy: -244.965 Base-Backbone interact. energy: 0.509 local terms energy: -324.729481 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -71.134 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: 151 Temperature: 0.900000 Total energy: -1963.618774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.618774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.618774 (E_RNA) where: Base-Base interactions energy: -1126.442 where: short stacking energy: -478.631 Base-Backbone interact. energy: -3.601 local terms energy: -509.575976 where: bonds (distance) C4'-P energy: -82.237 bonds (distance) P-C4' energy: -91.230 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -70.543 tors. eta vs tors. theta energy: -157.219 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1914.079761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.079761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.079761 (E_RNA) where: Base-Base interactions energy: -1112.516 where: short stacking energy: -467.905 Base-Backbone interact. energy: 1.864 local terms energy: -479.427569 where: bonds (distance) C4'-P energy: -74.815 bonds (distance) P-C4' energy: -100.247 flat angles C4'-P-C4' energy: -95.531 flat angles P-C4'-P energy: -67.159 tors. eta vs tors. theta energy: -141.675 Dist. restrs. and SS energy: -324.000 (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: 151 Temperature: 1.000000 Total energy: -1863.248889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.248889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.248889 (E_RNA) where: Base-Base interactions energy: -1086.191 where: short stacking energy: -437.733 Base-Backbone interact. energy: -1.259 local terms energy: -469.799169 where: bonds (distance) C4'-P energy: -82.492 bonds (distance) P-C4' energy: -90.416 flat angles C4'-P-C4' energy: -89.183 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -140.847 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: 151 Temperature: 1.050000 Total energy: -1740.755037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.755037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.155037 (E_RNA) where: Base-Base interactions energy: -980.138 where: short stacking energy: -388.444 Base-Backbone interact. energy: -0.743 local terms energy: -459.273531 where: bonds (distance) C4'-P energy: -84.484 bonds (distance) P-C4' energy: -92.120 flat angles C4'-P-C4' energy: -96.095 flat angles P-C4'-P energy: -60.468 tors. eta vs tors. theta energy: -126.106 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1761.010615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.010615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.410615 (E_RNA) where: Base-Base interactions energy: -979.066 where: short stacking energy: -413.383 Base-Backbone interact. energy: 4.477 local terms energy: -467.822050 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -86.819 flat angles C4'-P-C4' energy: -101.265 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -134.981 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: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1640.554820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.554820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.954820 (E_RNA) where: Base-Base interactions energy: -912.566 where: short stacking energy: -380.123 Base-Backbone interact. energy: -1.665 local terms energy: -416.724250 where: bonds (distance) C4'-P energy: -73.819 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -96.830 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -117.800 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1526.212358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.212358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.812358 (E_RNA) where: Base-Base interactions energy: -858.636 where: short stacking energy: -331.546 Base-Backbone interact. energy: -0.436 local terms energy: -382.740751 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -74.667 flat angles C4'-P-C4' energy: -90.363 flat angles P-C4'-P energy: -49.046 tors. eta vs tors. theta energy: -94.750 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: 151 Temperature: 1.250000 Total energy: -1548.279341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.279341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.679341 (E_RNA) where: Base-Base interactions energy: -868.443 where: short stacking energy: -332.894 Base-Backbone interact. energy: 3.789 local terms energy: -374.025481 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -87.426 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -92.144 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1394.030708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.030708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.230708 (E_RNA) where: Base-Base interactions energy: -747.680 where: short stacking energy: -302.769 Base-Backbone interact. energy: -1.681 local terms energy: -345.870085 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -74.591 flat angles C4'-P-C4' energy: -66.836 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -90.533 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: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1145.422277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.422277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.022277 (E_RNA) where: Base-Base interactions energy: -614.263 where: short stacking energy: -253.919 Base-Backbone interact. energy: 1.663 local terms energy: -311.422161 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -60.503 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: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1944.286621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.286621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.486621 (E_RNA) where: Base-Base interactions energy: -1130.544 where: short stacking energy: -455.121 Base-Backbone interact. energy: -0.525 local terms energy: -487.418185 where: bonds (distance) C4'-P energy: -90.436 bonds (distance) P-C4' energy: -81.122 flat angles C4'-P-C4' energy: -100.123 flat angles P-C4'-P energy: -62.108 tors. eta vs tors. theta energy: -153.629 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1937.276727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.276727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.276727 (E_RNA) where: Base-Base interactions energy: -1091.794 where: short stacking energy: -454.527 Base-Backbone interact. energy: -1.101 local terms energy: -520.382123 where: bonds (distance) C4'-P energy: -89.223 bonds (distance) P-C4' energy: -100.855 flat angles C4'-P-C4' energy: -109.739 flat angles P-C4'-P energy: -71.430 tors. eta vs tors. theta energy: -149.137 Dist. restrs. and SS energy: -324.000 (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: 152 Temperature: 1.000000 Total energy: -1873.153961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.153961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.953961 (E_RNA) where: Base-Base interactions energy: -1089.789 where: short stacking energy: -444.829 Base-Backbone interact. energy: -2.160 local terms energy: -468.004156 where: bonds (distance) C4'-P energy: -88.314 bonds (distance) P-C4' energy: -80.583 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -71.097 tors. eta vs tors. theta energy: -141.087 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1738.677777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.677777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.277777 (E_RNA) where: Base-Base interactions energy: -997.512 where: short stacking energy: -389.407 Base-Backbone interact. energy: -2.009 local terms energy: -436.756631 where: bonds (distance) C4'-P energy: -72.579 bonds (distance) P-C4' energy: -87.921 flat angles C4'-P-C4' energy: -88.198 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -120.706 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1734.087980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.087980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.287980 (E_RNA) where: Base-Base interactions energy: -961.744 where: short stacking energy: -404.093 Base-Backbone interact. energy: 0.231 local terms energy: -446.774458 where: bonds (distance) C4'-P energy: -71.906 bonds (distance) P-C4' energy: -75.742 flat angles C4'-P-C4' energy: -102.713 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -129.641 Dist. restrs. and SS energy: -325.800 (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: 152 Temperature: 1.150000 Total energy: -1624.294861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.294861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.294861 (E_RNA) where: Base-Base interactions energy: -885.197 where: short stacking energy: -361.778 Base-Backbone interact. energy: 3.450 local terms energy: -427.548155 where: bonds (distance) C4'-P energy: -63.871 bonds (distance) P-C4' energy: -97.902 flat angles C4'-P-C4' energy: -101.623 flat angles P-C4'-P energy: -55.811 tors. eta vs tors. theta energy: -108.342 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: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1593.211544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.211544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.411544 (E_RNA) where: Base-Base interactions energy: -909.716 where: short stacking energy: -369.372 Base-Backbone interact. energy: 0.130 local terms energy: -384.825557 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -84.767 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -112.560 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1519.170307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.170307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.970307 (E_RNA) where: Base-Base interactions energy: -849.743 where: short stacking energy: -330.321 Base-Backbone interact. energy: 3.226 local terms energy: -377.453343 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -69.704 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -46.851 tors. eta vs tors. theta energy: -112.067 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1430.651142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.651142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.251142 (E_RNA) where: Base-Base interactions energy: -776.078 where: short stacking energy: -303.786 Base-Backbone interact. energy: 1.648 local terms energy: -353.821301 where: bonds (distance) C4'-P energy: -78.646 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -96.034 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: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1159.420590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.420590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.020590 (E_RNA) where: Base-Base interactions energy: -603.912 where: short stacking energy: -242.527 Base-Backbone interact. energy: -1.195 local terms energy: -323.913630 where: bonds (distance) C4'-P energy: -65.068 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -65.241 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: 153 Temperature: 0.900000 Total energy: -1939.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.356290 (E_RNA) where: Base-Base interactions energy: -1104.579 where: short stacking energy: -459.492 Base-Backbone interact. energy: -3.508 local terms energy: -502.269603 where: bonds (distance) C4'-P energy: -91.566 bonds (distance) P-C4' energy: -85.577 flat angles C4'-P-C4' energy: -103.749 flat angles P-C4'-P energy: -73.526 tors. eta vs tors. theta energy: -147.852 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1923.450382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.450382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.650382 (E_RNA) where: Base-Base interactions energy: -1097.279 where: short stacking energy: -447.242 Base-Backbone interact. energy: 6.421 local terms energy: -497.792006 where: bonds (distance) C4'-P energy: -88.786 bonds (distance) P-C4' energy: -90.837 flat angles C4'-P-C4' energy: -102.235 flat angles P-C4'-P energy: -73.694 tors. eta vs tors. theta energy: -142.241 Dist. restrs. and SS energy: -334.800 (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: 153 Temperature: 1.000000 Total energy: -1868.054114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.054114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.654114 (E_RNA) where: Base-Base interactions energy: -1074.317 where: short stacking energy: -427.176 Base-Backbone interact. energy: -0.320 local terms energy: -482.016951 where: bonds (distance) C4'-P energy: -76.312 bonds (distance) P-C4' energy: -98.585 flat angles C4'-P-C4' energy: -96.893 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -144.088 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1763.271830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.271830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.071830 (E_RNA) where: Base-Base interactions energy: -1016.087 where: short stacking energy: -408.318 Base-Backbone interact. energy: 0.874 local terms energy: -425.858782 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -92.030 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -129.295 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1758.430247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.430247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.430247 (E_RNA) where: Base-Base interactions energy: -998.885 where: short stacking energy: -392.566 Base-Backbone interact. energy: -0.070 local terms energy: -462.475599 where: bonds (distance) C4'-P energy: -88.997 bonds (distance) P-C4' energy: -91.646 flat angles C4'-P-C4' energy: -102.850 flat angles P-C4'-P energy: -55.399 tors. eta vs tors. theta energy: -123.584 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1639.275088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.275088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.275088 (E_RNA) where: Base-Base interactions energy: -920.781 where: short stacking energy: -357.566 Base-Backbone interact. energy: -0.099 local terms energy: -412.394751 where: bonds (distance) C4'-P energy: -71.723 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -93.021 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -115.389 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1655.629233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.629233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.029233 (E_RNA) where: Base-Base interactions energy: -928.825 where: short stacking energy: -368.719 Base-Backbone interact. energy: 0.264 local terms energy: -417.468172 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -79.258 flat angles C4'-P-C4' energy: -80.133 flat angles P-C4'-P energy: -64.382 tors. eta vs tors. theta energy: -114.880 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1536.241460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.241460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.241460 (E_RNA) where: Base-Base interactions energy: -849.025 where: short stacking energy: -349.913 Base-Backbone interact. energy: -0.965 local terms energy: -389.252180 where: bonds (distance) C4'-P energy: -73.486 bonds (distance) P-C4' energy: -69.892 flat angles C4'-P-C4' energy: -87.820 flat angles P-C4'-P energy: -56.564 tors. eta vs tors. theta energy: -101.490 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: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1442.154794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.154794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.554794 (E_RNA) where: Base-Base interactions energy: -803.909 where: short stacking energy: -296.470 Base-Backbone interact. energy: 0.497 local terms energy: -338.143165 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -69.003 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -87.067 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: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1102.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.070861 (E_RNA) where: Base-Base interactions energy: -574.386 where: short stacking energy: -235.410 Base-Backbone interact. energy: -0.631 local terms energy: -308.054542 where: bonds (distance) C4'-P energy: -73.784 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -46.454 tors. eta vs tors. theta energy: -60.799 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: 154 Temperature: 0.900000 Total energy: -1940.226268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.226268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.026268 (E_RNA) where: Base-Base interactions energy: -1115.907 where: short stacking energy: -457.463 Base-Backbone interact. energy: 0.541 local terms energy: -502.660199 where: bonds (distance) C4'-P energy: -83.833 bonds (distance) P-C4' energy: -86.462 flat angles C4'-P-C4' energy: -104.379 flat angles P-C4'-P energy: -67.015 tors. eta vs tors. theta energy: -160.972 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1906.644705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.644705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.244705 (E_RNA) where: Base-Base interactions energy: -1080.951 where: short stacking energy: -451.650 Base-Backbone interact. energy: -3.748 local terms energy: -492.545235 where: bonds (distance) C4'-P energy: -87.182 bonds (distance) P-C4' energy: -97.424 flat angles C4'-P-C4' energy: -98.489 flat angles P-C4'-P energy: -64.914 tors. eta vs tors. theta energy: -144.536 Dist. restrs. and SS energy: -329.400 (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: 154 Temperature: 1.000000 Total energy: -1887.942527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.942527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.942527 (E_RNA) where: Base-Base interactions energy: -1101.508 where: short stacking energy: -441.785 Base-Backbone interact. energy: -1.553 local terms energy: -469.881344 where: bonds (distance) C4'-P energy: -87.563 bonds (distance) P-C4' energy: -81.204 flat angles C4'-P-C4' energy: -94.515 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -140.511 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: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1782.766780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.766780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.566780 (E_RNA) where: Base-Base interactions energy: -1030.636 where: short stacking energy: -406.311 Base-Backbone interact. energy: 0.148 local terms energy: -439.078770 where: bonds (distance) C4'-P energy: -69.995 bonds (distance) P-C4' energy: -85.073 flat angles C4'-P-C4' energy: -103.814 flat angles P-C4'-P energy: -47.496 tors. eta vs tors. theta energy: -132.701 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1732.617115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.617115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.417115 (E_RNA) where: Base-Base interactions energy: -974.358 where: short stacking energy: -382.806 Base-Backbone interact. energy: 0.037 local terms energy: -454.096464 where: bonds (distance) C4'-P energy: -87.747 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -102.176 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -120.693 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1659.143174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.143174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.543174 (E_RNA) where: Base-Base interactions energy: -937.155 where: short stacking energy: -369.787 Base-Backbone interact. energy: -1.734 local terms energy: -410.654313 where: bonds (distance) C4'-P energy: -80.492 bonds (distance) P-C4' energy: -78.998 flat angles C4'-P-C4' energy: -90.780 flat angles P-C4'-P energy: -47.369 tors. eta vs tors. theta energy: -113.015 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1648.205722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.205722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.005722 (E_RNA) where: Base-Base interactions energy: -935.950 where: short stacking energy: -367.467 Base-Backbone interact. energy: 0.404 local terms energy: -408.459461 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -81.810 flat angles C4'-P-C4' energy: -85.177 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -113.159 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: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1507.938670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.938670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.538670 (E_RNA) where: Base-Base interactions energy: -848.956 where: short stacking energy: -325.489 Base-Backbone interact. energy: -1.705 local terms energy: -372.877821 where: bonds (distance) C4'-P energy: -65.562 bonds (distance) P-C4' energy: -81.257 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -92.947 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: 154 Temperature: 1.300000 Total energy: -1415.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.973547 (E_RNA) where: Base-Base interactions energy: -761.494 where: short stacking energy: -303.732 Base-Backbone interact. energy: -0.315 local terms energy: -362.165011 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -87.249 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -93.819 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1090.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.445211 (E_RNA) where: Base-Base interactions energy: -592.151 where: short stacking energy: -235.829 Base-Backbone interact. energy: 1.106 local terms energy: -283.400111 where: bonds (distance) C4'-P energy: -77.477 bonds (distance) P-C4' energy: -63.018 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -55.756 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: 155 Temperature: 0.900000 Total energy: -1946.075501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.075501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.675501 (E_RNA) where: Base-Base interactions energy: -1113.411 where: short stacking energy: -473.251 Base-Backbone interact. energy: -1.096 local terms energy: -511.168474 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -102.854 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -152.900 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1916.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.522740 (E_RNA) where: Base-Base interactions energy: -1100.953 where: short stacking energy: -431.818 Base-Backbone interact. energy: -0.707 local terms energy: -481.863726 where: bonds (distance) C4'-P energy: -79.730 bonds (distance) P-C4' energy: -103.455 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -55.599 tors. eta vs tors. theta energy: -144.135 Dist. restrs. and SS energy: -333.000 (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: 155 Temperature: 1.000000 Total energy: -1872.814100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.814100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.614100 (E_RNA) where: Base-Base interactions energy: -1089.747 where: short stacking energy: -439.577 Base-Backbone interact. energy: -0.976 local terms energy: -477.890719 where: bonds (distance) C4'-P energy: -80.002 bonds (distance) P-C4' energy: -83.550 flat angles C4'-P-C4' energy: -104.465 flat angles P-C4'-P energy: -62.381 tors. eta vs tors. theta energy: -147.493 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1776.567947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.567947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.767947 (E_RNA) where: Base-Base interactions energy: -1010.372 where: short stacking energy: -429.434 Base-Backbone interact. energy: -1.299 local terms energy: -448.096438 where: bonds (distance) C4'-P energy: -76.397 bonds (distance) P-C4' energy: -80.849 flat angles C4'-P-C4' energy: -87.887 flat angles P-C4'-P energy: -68.771 tors. eta vs tors. theta energy: -134.192 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1711.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.163479 (E_RNA) where: Base-Base interactions energy: -965.264 where: short stacking energy: -383.055 Base-Backbone interact. energy: -0.347 local terms energy: -447.552638 where: bonds (distance) C4'-P energy: -81.914 bonds (distance) P-C4' energy: -76.817 flat angles C4'-P-C4' energy: -98.001 flat angles P-C4'-P energy: -64.581 tors. eta vs tors. theta energy: -126.240 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: 155 Temperature: 1.150000 Total energy: -1645.664862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.664862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.464862 (E_RNA) where: Base-Base interactions energy: -941.875 where: short stacking energy: -375.885 Base-Backbone interact. energy: -0.791 local terms energy: -398.799147 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -73.417 flat angles C4'-P-C4' energy: -85.445 flat angles P-C4'-P energy: -55.315 tors. eta vs tors. theta energy: -120.518 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1590.368856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.368856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.368856 (E_RNA) where: Base-Base interactions energy: -909.089 where: short stacking energy: -360.221 Base-Backbone interact. energy: 2.970 local terms energy: -387.249847 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -75.463 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -107.430 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: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1517.264627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.264627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.064627 (E_RNA) where: Base-Base interactions energy: -841.746 where: short stacking energy: -318.388 Base-Backbone interact. energy: -2.201 local terms energy: -360.117219 where: bonds (distance) C4'-P energy: -66.050 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -89.574 flat angles P-C4'-P energy: -59.376 tors. eta vs tors. theta energy: -85.985 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1405.091214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.091214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.491214 (E_RNA) where: Base-Base interactions energy: -778.311 where: short stacking energy: -294.475 Base-Backbone interact. energy: 4.108 local terms energy: -339.288661 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -76.520 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -88.068 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: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1081.854295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.854295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.054295 (E_RNA) where: Base-Base interactions energy: -571.256 where: short stacking energy: -228.278 Base-Backbone interact. energy: 2.993 local terms energy: -295.791529 where: bonds (distance) C4'-P energy: -77.773 bonds (distance) P-C4' energy: -75.449 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -44.853 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1960.743204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.743204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.343204 (E_RNA) where: Base-Base interactions energy: -1135.610 where: short stacking energy: -468.733 Base-Backbone interact. energy: -4.626 local terms energy: -500.106713 where: bonds (distance) C4'-P energy: -89.378 bonds (distance) P-C4' energy: -97.567 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -147.712 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1929.628765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.628765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.628765 (E_RNA) where: Base-Base interactions energy: -1100.889 where: short stacking energy: -457.888 Base-Backbone interact. energy: -0.346 local terms energy: -504.393635 where: bonds (distance) C4'-P energy: -88.578 bonds (distance) P-C4' energy: -104.821 flat angles C4'-P-C4' energy: -98.259 flat angles P-C4'-P energy: -59.480 tors. eta vs tors. theta energy: -153.255 Dist. restrs. and SS energy: -324.000 (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: 156 Temperature: 1.000000 Total energy: -1870.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.141327 (E_RNA) where: Base-Base interactions energy: -1087.193 where: short stacking energy: -440.502 Base-Backbone interact. energy: -0.814 local terms energy: -478.133787 where: bonds (distance) C4'-P energy: -87.134 bonds (distance) P-C4' energy: -80.360 flat angles C4'-P-C4' energy: -90.711 flat angles P-C4'-P energy: -74.646 tors. eta vs tors. theta energy: -145.282 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1797.372549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.372549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.972549 (E_RNA) where: Base-Base interactions energy: -1043.414 where: short stacking energy: -421.233 Base-Backbone interact. energy: 0.958 local terms energy: -443.516831 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -90.223 flat angles P-C4'-P energy: -60.179 tors. eta vs tors. theta energy: -144.005 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1733.307273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.307273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.907273 (E_RNA) where: Base-Base interactions energy: -986.515 where: short stacking energy: -393.557 Base-Backbone interact. energy: 2.210 local terms energy: -437.602361 where: bonds (distance) C4'-P energy: -91.294 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -89.044 flat angles P-C4'-P energy: -68.107 tors. eta vs tors. theta energy: -121.715 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1643.632220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.032220 (E_RNA) where: Base-Base interactions energy: -915.764 where: short stacking energy: -381.307 Base-Backbone interact. energy: 1.240 local terms energy: -410.508182 where: bonds (distance) C4'-P energy: -83.900 bonds (distance) P-C4' energy: -74.310 flat angles C4'-P-C4' energy: -80.875 flat angles P-C4'-P energy: -60.756 tors. eta vs tors. theta energy: -110.668 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1623.414537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.414537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.814537 (E_RNA) where: Base-Base interactions energy: -933.662 where: short stacking energy: -353.697 Base-Backbone interact. energy: 2.495 local terms energy: -391.647698 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -71.468 flat angles C4'-P-C4' energy: -77.779 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -110.061 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1488.742394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.742394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.742394 (E_RNA) where: Base-Base interactions energy: -819.853 where: short stacking energy: -334.694 Base-Backbone interact. energy: -0.013 local terms energy: -362.876566 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -70.905 flat angles C4'-P-C4' energy: -75.865 flat angles P-C4'-P energy: -54.642 tors. eta vs tors. theta energy: -99.285 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1401.196368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.196368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.796368 (E_RNA) where: Base-Base interactions energy: -741.046 where: short stacking energy: -288.524 Base-Backbone interact. energy: 6.478 local terms energy: -382.227598 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -81.486 flat angles C4'-P-C4' energy: -83.502 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -88.833 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1122.943640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.943640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.943640 (E_RNA) where: Base-Base interactions energy: -582.473 where: short stacking energy: -242.579 Base-Backbone interact. energy: -0.022 local terms energy: -315.449125 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -73.782 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -59.864 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1947.236908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.236908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.436908 (E_RNA) where: Base-Base interactions energy: -1102.395 where: short stacking energy: -446.812 Base-Backbone interact. energy: -0.312 local terms energy: -509.729477 where: bonds (distance) C4'-P energy: -106.137 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -97.644 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -147.522 Dist. restrs. and SS energy: -334.800 (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: 157 Temperature: 0.950000 Total energy: -1942.184737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.184737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.584737 (E_RNA) where: Base-Base interactions energy: -1128.751 where: short stacking energy: -465.566 Base-Backbone interact. energy: -1.583 local terms energy: -484.250874 where: bonds (distance) C4'-P energy: -89.550 bonds (distance) P-C4' energy: -79.230 flat angles C4'-P-C4' energy: -95.381 flat angles P-C4'-P energy: -68.888 tors. eta vs tors. theta energy: -151.202 Dist. restrs. and SS energy: -327.600 (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: 157 Temperature: 1.000000 Total energy: -1870.126424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.126424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.726424 (E_RNA) where: Base-Base interactions energy: -1082.275 where: short stacking energy: -447.371 Base-Backbone interact. energy: -1.931 local terms energy: -474.520137 where: bonds (distance) C4'-P energy: -74.533 bonds (distance) P-C4' energy: -83.868 flat angles C4'-P-C4' energy: -103.732 flat angles P-C4'-P energy: -58.568 tors. eta vs tors. theta energy: -153.820 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1824.652941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.652941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.052941 (E_RNA) where: Base-Base interactions energy: -1050.484 where: short stacking energy: -419.201 Base-Backbone interact. energy: -1.945 local terms energy: -453.623687 where: bonds (distance) C4'-P energy: -70.772 bonds (distance) P-C4' energy: -87.816 flat angles C4'-P-C4' energy: -93.750 flat angles P-C4'-P energy: -60.011 tors. eta vs tors. theta energy: -141.274 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1714.890726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.890726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.690726 (E_RNA) where: Base-Base interactions energy: -959.837 where: short stacking energy: -390.611 Base-Backbone interact. energy: -1.344 local terms energy: -440.510139 where: bonds (distance) C4'-P energy: -88.781 bonds (distance) P-C4' energy: -80.375 flat angles C4'-P-C4' energy: -88.580 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -132.701 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1699.417485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.417485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.217485 (E_RNA) where: Base-Base interactions energy: -949.875 where: short stacking energy: -402.186 Base-Backbone interact. energy: 0.310 local terms energy: -454.651929 where: bonds (distance) C4'-P energy: -84.793 bonds (distance) P-C4' energy: -96.025 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -51.189 tors. eta vs tors. theta energy: -132.396 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: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1556.842866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.642866 (E_RNA) where: Base-Base interactions energy: -863.413 where: short stacking energy: -341.110 Base-Backbone interact. energy: -1.446 local terms energy: -396.783414 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -84.692 flat angles C4'-P-C4' energy: -84.329 flat angles P-C4'-P energy: -63.466 tors. eta vs tors. theta energy: -104.432 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: 157 Temperature: 1.250000 Total energy: -1496.856484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.856484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.656484 (E_RNA) where: Base-Base interactions energy: -834.962 where: short stacking energy: -337.322 Base-Backbone interact. energy: 1.289 local terms energy: -358.983433 where: bonds (distance) C4'-P energy: -70.869 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -77.149 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -101.698 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1408.108726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.108726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.908726 (E_RNA) where: Base-Base interactions energy: -777.587 where: short stacking energy: -293.428 Base-Backbone interact. energy: 4.204 local terms energy: -339.526175 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -74.275 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -97.038 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: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1097.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.129964 (E_RNA) where: Base-Base interactions energy: -548.282 where: short stacking energy: -215.712 Base-Backbone interact. energy: 0.119 local terms energy: -325.966858 where: bonds (distance) C4'-P energy: -74.242 bonds (distance) P-C4' energy: -71.003 flat angles C4'-P-C4' energy: -75.351 flat angles P-C4'-P energy: -50.463 tors. eta vs tors. theta energy: -54.907 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1939.677205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.677205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.477205 (E_RNA) where: Base-Base interactions energy: -1120.712 where: short stacking energy: -463.476 Base-Backbone interact. energy: -2.369 local terms energy: -494.395931 where: bonds (distance) C4'-P energy: -79.395 bonds (distance) P-C4' energy: -90.082 flat angles C4'-P-C4' energy: -105.234 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -146.583 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1924.301708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.301708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.901708 (E_RNA) where: Base-Base interactions energy: -1127.319 where: short stacking energy: -460.512 Base-Backbone interact. energy: -1.511 local terms energy: -475.071728 where: bonds (distance) C4'-P energy: -92.367 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -102.986 flat angles P-C4'-P energy: -63.820 tors. eta vs tors. theta energy: -146.127 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1830.463590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.463590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.863590 (E_RNA) where: Base-Base interactions energy: -1059.462 where: short stacking energy: -433.910 Base-Backbone interact. energy: 2.716 local terms energy: -455.117825 where: bonds (distance) C4'-P energy: -74.542 bonds (distance) P-C4' energy: -82.911 flat angles C4'-P-C4' energy: -104.367 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -140.711 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1829.234655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.234655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.434655 (E_RNA) where: Base-Base interactions energy: -1065.891 where: short stacking energy: -411.972 Base-Backbone interact. energy: -1.442 local terms energy: -436.102021 where: bonds (distance) C4'-P energy: -65.811 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -60.795 tors. eta vs tors. theta energy: -133.542 Dist. restrs. and SS energy: -325.800 (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: 158 Temperature: 1.100000 Total energy: -1739.448113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.448113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.248113 (E_RNA) where: Base-Base interactions energy: -979.775 where: short stacking energy: -401.540 Base-Backbone interact. energy: 0.026 local terms energy: -455.499035 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -87.517 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -61.827 tors. eta vs tors. theta energy: -138.170 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: 158 Temperature: 1.150000 Total energy: -1638.438642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.438642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.638642 (E_RNA) where: Base-Base interactions energy: -927.145 where: short stacking energy: -372.254 Base-Backbone interact. energy: 1.040 local terms energy: -413.533555 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -82.415 flat angles C4'-P-C4' energy: -81.265 flat angles P-C4'-P energy: -50.246 tors. eta vs tors. theta energy: -115.525 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1601.758388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.758388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.958388 (E_RNA) where: Base-Base interactions energy: -909.034 where: short stacking energy: -342.708 Base-Backbone interact. energy: 0.993 local terms energy: -394.917763 where: bonds (distance) C4'-P energy: -88.361 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -88.569 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -102.697 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1535.314406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.314406 (E_RNA) where: Base-Base interactions energy: -867.880 where: short stacking energy: -328.760 Base-Backbone interact. energy: -0.688 local terms energy: -369.745998 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -76.635 flat angles C4'-P-C4' energy: -77.281 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -106.293 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1419.310278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.310278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.910278 (E_RNA) where: Base-Base interactions energy: -785.652 where: short stacking energy: -308.929 Base-Backbone interact. energy: -1.149 local terms energy: -339.109971 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -72.230 flat angles C4'-P-C4' energy: -76.180 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -84.353 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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1103.877428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.877428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.677428 (E_RNA) where: Base-Base interactions energy: -556.445 where: short stacking energy: -221.426 Base-Backbone interact. energy: -0.315 local terms energy: -332.917973 where: bonds (distance) C4'-P energy: -72.376 bonds (distance) P-C4' energy: -71.715 flat angles C4'-P-C4' energy: -78.579 flat angles P-C4'-P energy: -60.536 tors. eta vs tors. theta energy: -49.713 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1933.374686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.374686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.774686 (E_RNA) where: Base-Base interactions energy: -1109.734 where: short stacking energy: -465.204 Base-Backbone interact. energy: -0.295 local terms energy: -495.745584 where: bonds (distance) C4'-P energy: -93.810 bonds (distance) P-C4' energy: -88.880 flat angles C4'-P-C4' energy: -101.990 flat angles P-C4'-P energy: -69.663 tors. eta vs tors. theta energy: -141.402 Dist. restrs. and SS energy: -327.600 (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: 159 Temperature: 0.950000 Total energy: -1934.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.081484 (E_RNA) where: Base-Base interactions energy: -1101.109 where: short stacking energy: -456.959 Base-Backbone interact. energy: -1.053 local terms energy: -509.919027 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -84.831 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -152.304 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1834.093329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.093329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.493329 (E_RNA) where: Base-Base interactions energy: -1031.043 where: short stacking energy: -419.647 Base-Backbone interact. energy: -2.188 local terms energy: -482.262283 where: bonds (distance) C4'-P energy: -81.953 bonds (distance) P-C4' energy: -80.833 flat angles C4'-P-C4' energy: -104.469 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -140.292 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1823.095469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.095469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.895469 (E_RNA) where: Base-Base interactions energy: -1058.920 where: short stacking energy: -430.313 Base-Backbone interact. energy: -1.958 local terms energy: -458.016983 where: bonds (distance) C4'-P energy: -88.172 bonds (distance) P-C4' energy: -80.604 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -65.159 tors. eta vs tors. theta energy: -133.582 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: 159 Temperature: 1.100000 Total energy: -1721.635425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.635425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.035425 (E_RNA) where: Base-Base interactions energy: -964.673 where: short stacking energy: -399.940 Base-Backbone interact. energy: -1.423 local terms energy: -454.939667 where: bonds (distance) C4'-P energy: -92.299 bonds (distance) P-C4' energy: -85.228 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -129.524 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: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1631.534741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.534741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.534741 (E_RNA) where: Base-Base interactions energy: -914.477 where: short stacking energy: -362.611 Base-Backbone interact. energy: 3.334 local terms energy: -405.392187 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -85.215 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -110.490 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1604.033639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.033639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.233639 (E_RNA) where: Base-Base interactions energy: -928.925 where: short stacking energy: -352.961 Base-Backbone interact. energy: -1.541 local terms energy: -383.767620 where: bonds (distance) C4'-P energy: -59.860 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -81.531 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -109.489 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: 159 Temperature: 1.250000 Total energy: -1517.759670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.759670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.359670 (E_RNA) where: Base-Base interactions energy: -833.126 where: short stacking energy: -340.567 Base-Backbone interact. energy: 0.957 local terms energy: -383.191049 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -78.249 flat angles C4'-P-C4' energy: -79.487 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -106.246 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: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1356.416226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.416226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.816226 (E_RNA) where: Base-Base interactions energy: -730.788 where: short stacking energy: -287.106 Base-Backbone interact. energy: -0.186 local terms energy: -342.842555 where: bonds (distance) C4'-P energy: -69.649 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -85.204 flat angles P-C4'-P energy: -46.738 tors. eta vs tors. theta energy: -85.486 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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1063.183329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.183329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.783329 (E_RNA) where: Base-Base interactions energy: -552.799 where: short stacking energy: -240.427 Base-Backbone interact. energy: -0.250 local terms energy: -306.734592 where: bonds (distance) C4'-P energy: -68.125 bonds (distance) P-C4' energy: -75.354 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -51.114 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: 160 Temperature: 0.900000 Total energy: -1952.470082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.470082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.870082 (E_RNA) where: Base-Base interactions energy: -1108.432 where: short stacking energy: -454.724 Base-Backbone interact. energy: 1.677 local terms energy: -518.114530 where: bonds (distance) C4'-P energy: -92.185 bonds (distance) P-C4' energy: -93.416 flat angles C4'-P-C4' energy: -107.233 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -148.141 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1911.478099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.478099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.478099 (E_RNA) where: Base-Base interactions energy: -1091.564 where: short stacking energy: -467.227 Base-Backbone interact. energy: -1.651 local terms energy: -485.263322 where: bonds (distance) C4'-P energy: -84.273 bonds (distance) P-C4' energy: -95.414 flat angles C4'-P-C4' energy: -100.902 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -142.707 Dist. restrs. and SS energy: -333.000 (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: 160 Temperature: 1.000000 Total energy: -1838.398798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.398798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.398798 (E_RNA) where: Base-Base interactions energy: -1078.566 where: short stacking energy: -435.105 Base-Backbone interact. energy: -0.339 local terms energy: -453.493802 where: bonds (distance) C4'-P energy: -71.131 bonds (distance) P-C4' energy: -75.269 flat angles C4'-P-C4' energy: -95.945 flat angles P-C4'-P energy: -65.711 tors. eta vs tors. theta energy: -145.438 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1847.865649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.865649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.665649 (E_RNA) where: Base-Base interactions energy: -1069.442 where: short stacking energy: -419.131 Base-Backbone interact. energy: -0.219 local terms energy: -456.004933 where: bonds (distance) C4'-P energy: -72.459 bonds (distance) P-C4' energy: -89.745 flat angles C4'-P-C4' energy: -95.906 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -141.173 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1669.802686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.802686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.802686 (E_RNA) where: Base-Base interactions energy: -942.529 where: short stacking energy: -375.200 Base-Backbone interact. energy: 1.280 local terms energy: -422.553094 where: bonds (distance) C4'-P energy: -76.426 bonds (distance) P-C4' energy: -87.212 flat angles C4'-P-C4' energy: -87.548 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -119.436 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1644.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.222975 (E_RNA) where: Base-Base interactions energy: -940.968 where: short stacking energy: -368.162 Base-Backbone interact. energy: 3.749 local terms energy: -417.003535 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -76.819 flat angles C4'-P-C4' energy: -92.515 flat angles P-C4'-P energy: -64.849 tors. eta vs tors. theta energy: -112.940 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1608.198567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.198567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.198567 (E_RNA) where: Base-Base interactions energy: -927.919 where: short stacking energy: -373.994 Base-Backbone interact. energy: -1.173 local terms energy: -373.105954 where: bonds (distance) C4'-P energy: -61.350 bonds (distance) P-C4' energy: -68.385 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -57.397 tors. eta vs tors. theta energy: -108.899 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1521.074374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.074374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.274374 (E_RNA) where: Base-Base interactions energy: -836.461 where: short stacking energy: -335.483 Base-Backbone interact. energy: -2.358 local terms energy: -392.455276 where: bonds (distance) C4'-P energy: -65.482 bonds (distance) P-C4' energy: -85.486 flat angles C4'-P-C4' energy: -75.774 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -106.492 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1436.684659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.684659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.484659 (E_RNA) where: Base-Base interactions energy: -788.823 where: short stacking energy: -312.187 Base-Backbone interact. energy: 1.273 local terms energy: -362.935276 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -76.608 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -110.121 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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1086.961943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.961943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.561943 (E_RNA) where: Base-Base interactions energy: -559.114 where: short stacking energy: -243.688 Base-Backbone interact. energy: -1.139 local terms energy: -332.309515 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -57.311 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1936.196986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.196986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.996986 (E_RNA) where: Base-Base interactions energy: -1125.230 where: short stacking energy: -465.279 Base-Backbone interact. energy: 1.993 local terms energy: -499.759523 where: bonds (distance) C4'-P energy: -86.560 bonds (distance) P-C4' energy: -81.816 flat angles C4'-P-C4' energy: -104.668 flat angles P-C4'-P energy: -76.669 tors. eta vs tors. theta energy: -150.046 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1916.549853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.549853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.749853 (E_RNA) where: Base-Base interactions energy: -1111.808 where: short stacking energy: -447.805 Base-Backbone interact. energy: 2.416 local terms energy: -490.357356 where: bonds (distance) C4'-P energy: -84.295 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -100.518 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -143.919 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1834.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.525200 (E_RNA) where: Base-Base interactions energy: -1043.131 where: short stacking energy: -416.574 Base-Backbone interact. energy: 0.198 local terms energy: -472.592969 where: bonds (distance) C4'-P energy: -97.500 bonds (distance) P-C4' energy: -83.816 flat angles C4'-P-C4' energy: -92.097 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -135.003 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1823.371270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.371270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.171270 (E_RNA) where: Base-Base interactions energy: -1049.107 where: short stacking energy: -426.460 Base-Backbone interact. energy: 2.891 local terms energy: -454.955781 where: bonds (distance) C4'-P energy: -88.443 bonds (distance) P-C4' energy: -83.127 flat angles C4'-P-C4' energy: -86.469 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -135.638 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1706.424441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.424441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.824441 (E_RNA) where: Base-Base interactions energy: -958.808 where: short stacking energy: -377.574 Base-Backbone interact. energy: 0.123 local terms energy: -438.139629 where: bonds (distance) C4'-P energy: -86.036 bonds (distance) P-C4' energy: -87.923 flat angles C4'-P-C4' energy: -83.899 flat angles P-C4'-P energy: -56.903 tors. eta vs tors. theta energy: -123.378 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1644.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.578036 (E_RNA) where: Base-Base interactions energy: -942.841 where: short stacking energy: -370.620 Base-Backbone interact. energy: -1.790 local terms energy: -391.947503 where: bonds (distance) C4'-P energy: -66.962 bonds (distance) P-C4' energy: -68.753 flat angles C4'-P-C4' energy: -88.336 flat angles P-C4'-P energy: -50.890 tors. eta vs tors. theta energy: -117.007 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1577.390357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.390357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.190357 (E_RNA) where: Base-Base interactions energy: -857.882 where: short stacking energy: -341.424 Base-Backbone interact. energy: 0.419 local terms energy: -406.726740 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -81.658 flat angles C4'-P-C4' energy: -86.113 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -105.644 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: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1446.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.839040 (E_RNA) where: Base-Base interactions energy: -793.298 where: short stacking energy: -299.314 Base-Backbone interact. energy: -2.722 local terms energy: -340.818412 where: bonds (distance) C4'-P energy: -62.013 bonds (distance) P-C4' energy: -61.574 flat angles C4'-P-C4' energy: -83.745 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -88.967 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1402.706177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.706177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.506177 (E_RNA) where: Base-Base interactions energy: -784.558 where: short stacking energy: -301.074 Base-Backbone interact. energy: 1.106 local terms energy: -342.054089 where: bonds (distance) C4'-P energy: -75.415 bonds (distance) P-C4' energy: -51.637 flat angles C4'-P-C4' energy: -81.759 flat angles P-C4'-P energy: -46.271 tors. eta vs tors. theta energy: -86.972 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1083.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.756668 (E_RNA) where: Base-Base interactions energy: -556.428 where: short stacking energy: -224.046 Base-Backbone interact. energy: 0.833 local terms energy: -324.161455 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -75.508 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -52.939 tors. eta vs tors. theta energy: -58.685 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: 162 Temperature: 0.900000 Total energy: -1940.008294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.008294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.208294 (E_RNA) where: Base-Base interactions energy: -1092.716 where: short stacking energy: -444.984 Base-Backbone interact. energy: 1.109 local terms energy: -513.602035 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -96.485 flat angles C4'-P-C4' energy: -104.812 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -146.465 Dist. restrs. and SS energy: -334.800 (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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1887.472191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.472191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.672191 (E_RNA) where: Base-Base interactions energy: -1082.112 where: short stacking energy: -459.405 Base-Backbone interact. energy: -1.454 local terms energy: -496.106246 where: bonds (distance) C4'-P energy: -105.218 bonds (distance) P-C4' energy: -80.377 flat angles C4'-P-C4' energy: -102.203 flat angles P-C4'-P energy: -66.452 tors. eta vs tors. theta energy: -141.856 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1869.646405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.646405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.446405 (E_RNA) where: Base-Base interactions energy: -1057.060 where: short stacking energy: -421.647 Base-Backbone interact. energy: 0.937 local terms energy: -482.322964 where: bonds (distance) C4'-P energy: -86.222 bonds (distance) P-C4' energy: -78.460 flat angles C4'-P-C4' energy: -101.791 flat angles P-C4'-P energy: -75.591 tors. eta vs tors. theta energy: -140.259 Dist. restrs. and SS energy: -331.200 (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: 162 Temperature: 1.050000 Total energy: -1818.319768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.319768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.519768 (E_RNA) where: Base-Base interactions energy: -1027.610 where: short stacking energy: -424.385 Base-Backbone interact. energy: -1.966 local terms energy: -462.944009 where: bonds (distance) C4'-P energy: -84.697 bonds (distance) P-C4' energy: -75.560 flat angles C4'-P-C4' energy: -95.404 flat angles P-C4'-P energy: -71.625 tors. eta vs tors. theta energy: -135.659 Dist. restrs. and SS energy: -325.800 (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: 162 Temperature: 1.100000 Total energy: -1747.735481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.535481 (E_RNA) where: Base-Base interactions energy: -977.734 where: short stacking energy: -383.677 Base-Backbone interact. energy: 0.420 local terms energy: -457.221703 where: bonds (distance) C4'-P energy: -89.938 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -96.879 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -129.546 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: 162 Temperature: 1.150000 Total energy: -1667.044689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.044689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.444689 (E_RNA) where: Base-Base interactions energy: -939.474 where: short stacking energy: -385.881 Base-Backbone interact. energy: -0.449 local terms energy: -417.522279 where: bonds (distance) C4'-P energy: -79.900 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -88.817 flat angles P-C4'-P energy: -64.124 tors. eta vs tors. theta energy: -115.948 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1580.089697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.089697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.489697 (E_RNA) where: Base-Base interactions energy: -889.402 where: short stacking energy: -372.309 Base-Backbone interact. energy: 6.965 local terms energy: -406.053199 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -81.119 flat angles C4'-P-C4' energy: -92.570 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -112.926 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1488.831758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.831758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.631758 (E_RNA) where: Base-Base interactions energy: -826.679 where: short stacking energy: -329.903 Base-Backbone interact. energy: -0.138 local terms energy: -366.815450 where: bonds (distance) C4'-P energy: -73.678 bonds (distance) P-C4' energy: -79.629 flat angles C4'-P-C4' energy: -75.172 flat angles P-C4'-P energy: -52.219 tors. eta vs tors. theta energy: -86.117 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1411.701682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.701682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.701682 (E_RNA) where: Base-Base interactions energy: -786.457 where: short stacking energy: -306.986 Base-Backbone interact. energy: -0.238 local terms energy: -346.006397 where: bonds (distance) C4'-P energy: -70.707 bonds (distance) P-C4' energy: -65.909 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -98.066 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: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1117.491308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.491308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.891308 (E_RNA) where: Base-Base interactions energy: -606.717 where: short stacking energy: -228.447 Base-Backbone interact. energy: -1.740 local terms energy: -289.434140 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -70.066 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -59.484 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: 163 Temperature: 0.900000 Total energy: -1943.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.837829 (E_RNA) where: Base-Base interactions energy: -1121.108 where: short stacking energy: -464.349 Base-Backbone interact. energy: 3.770 local terms energy: -505.499405 where: bonds (distance) C4'-P energy: -95.011 bonds (distance) P-C4' energy: -87.601 flat angles C4'-P-C4' energy: -102.216 flat angles P-C4'-P energy: -73.949 tors. eta vs tors. theta energy: -146.723 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1908.961532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.961532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.961532 (E_RNA) where: Base-Base interactions energy: -1106.541 where: short stacking energy: -449.022 Base-Backbone interact. energy: -2.232 local terms energy: -485.188978 where: bonds (distance) C4'-P energy: -90.966 bonds (distance) P-C4' energy: -90.897 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -69.389 tors. eta vs tors. theta energy: -139.053 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1851.496847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.496847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.896847 (E_RNA) where: Base-Base interactions energy: -1069.287 where: short stacking energy: -442.868 Base-Backbone interact. energy: -1.485 local terms energy: -462.124756 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -77.929 flat angles C4'-P-C4' energy: -95.196 flat angles P-C4'-P energy: -54.507 tors. eta vs tors. theta energy: -137.043 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1823.146873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.146873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.946873 (E_RNA) where: Base-Base interactions energy: -1025.740 where: short stacking energy: -435.742 Base-Backbone interact. energy: 0.290 local terms energy: -475.497027 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -95.863 flat angles C4'-P-C4' energy: -99.333 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -135.771 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1725.423474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.423474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.823474 (E_RNA) where: Base-Base interactions energy: -969.913 where: short stacking energy: -411.918 Base-Backbone interact. energy: 0.760 local terms energy: -446.671155 where: bonds (distance) C4'-P energy: -85.967 bonds (distance) P-C4' energy: -81.458 flat angles C4'-P-C4' energy: -93.278 flat angles P-C4'-P energy: -54.892 tors. eta vs tors. theta energy: -131.076 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1703.121969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.121969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.521969 (E_RNA) where: Base-Base interactions energy: -977.200 where: short stacking energy: -395.624 Base-Backbone interact. energy: -0.455 local terms energy: -415.867270 where: bonds (distance) C4'-P energy: -72.521 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -87.747 flat angles P-C4'-P energy: -70.145 tors. eta vs tors. theta energy: -122.859 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: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1606.519963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.519963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.119963 (E_RNA) where: Base-Base interactions energy: -921.306 where: short stacking energy: -381.061 Base-Backbone interact. energy: 0.350 local terms energy: -383.164240 where: bonds (distance) C4'-P energy: -77.065 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -80.107 flat angles P-C4'-P energy: -58.359 tors. eta vs tors. theta energy: -114.543 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1498.578217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.578217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.778217 (E_RNA) where: Base-Base interactions energy: -804.439 where: short stacking energy: -318.787 Base-Backbone interact. energy: 1.678 local terms energy: -379.016691 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -74.867 flat angles C4'-P-C4' energy: -89.899 flat angles P-C4'-P energy: -57.629 tors. eta vs tors. theta energy: -96.734 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: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1388.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.975905 (E_RNA) where: Base-Base interactions energy: -775.466 where: short stacking energy: -292.135 Base-Backbone interact. energy: 3.460 local terms energy: -335.969851 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -81.603 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -81.387 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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1139.530357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.730357 (E_RNA) where: Base-Base interactions energy: -577.894 where: short stacking energy: -248.984 Base-Backbone interact. energy: 0.614 local terms energy: -353.450222 where: bonds (distance) C4'-P energy: -78.919 bonds (distance) P-C4' energy: -82.430 flat angles C4'-P-C4' energy: -85.783 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -55.112 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1942.180215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.180215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.980215 (E_RNA) where: Base-Base interactions energy: -1120.737 where: short stacking energy: -466.092 Base-Backbone interact. energy: -2.417 local terms energy: -496.826473 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -90.540 flat angles C4'-P-C4' energy: -101.854 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -154.083 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1924.364995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.364995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.764995 (E_RNA) where: Base-Base interactions energy: -1107.015 where: short stacking energy: -471.545 Base-Backbone interact. energy: 3.288 local terms energy: -493.037623 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -83.919 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -145.159 Dist. restrs. and SS energy: -327.600 (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: 164 Temperature: 1.000000 Total energy: -1862.916664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.916664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.316664 (E_RNA) where: Base-Base interactions energy: -1056.442 where: short stacking energy: -424.094 Base-Backbone interact. energy: -2.463 local terms energy: -485.411599 where: bonds (distance) C4'-P energy: -94.826 bonds (distance) P-C4' energy: -83.840 flat angles C4'-P-C4' energy: -98.035 flat angles P-C4'-P energy: -67.756 tors. eta vs tors. theta energy: -140.956 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1844.656675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.656675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.856675 (E_RNA) where: Base-Base interactions energy: -1063.167 where: short stacking energy: -441.316 Base-Backbone interact. energy: 1.101 local terms energy: -465.790562 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -83.704 flat angles C4'-P-C4' energy: -103.034 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -140.383 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1703.956228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.956228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.556228 (E_RNA) where: Base-Base interactions energy: -966.556 where: short stacking energy: -410.175 Base-Backbone interact. energy: 2.846 local terms energy: -437.846483 where: bonds (distance) C4'-P energy: -78.316 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -89.043 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -126.536 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1655.796543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.796543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.196543 (E_RNA) where: Base-Base interactions energy: -934.279 where: short stacking energy: -362.310 Base-Backbone interact. energy: 2.959 local terms energy: -414.875976 where: bonds (distance) C4'-P energy: -65.059 bonds (distance) P-C4' energy: -87.957 flat angles C4'-P-C4' energy: -95.268 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -114.521 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1519.148586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.148586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.548586 (E_RNA) where: Base-Base interactions energy: -835.186 where: short stacking energy: -363.487 Base-Backbone interact. energy: -0.952 local terms energy: -373.410782 where: bonds (distance) C4'-P energy: -65.816 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -92.152 flat angles P-C4'-P energy: -59.087 tors. eta vs tors. theta energy: -100.889 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1568.217431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.217431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.017431 (E_RNA) where: Base-Base interactions energy: -883.446 where: short stacking energy: -340.403 Base-Backbone interact. energy: 2.933 local terms energy: -392.504599 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -76.877 flat angles C4'-P-C4' energy: -82.311 flat angles P-C4'-P energy: -52.663 tors. eta vs tors. theta energy: -110.000 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1402.596950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.596950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.796950 (E_RNA) where: Base-Base interactions energy: -735.991 where: short stacking energy: -275.686 Base-Backbone interact. energy: -0.282 local terms energy: -367.523597 where: bonds (distance) C4'-P energy: -80.068 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -49.647 tors. eta vs tors. theta energy: -85.526 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1146.285216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.285216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.485216 (E_RNA) where: Base-Base interactions energy: -601.342 where: short stacking energy: -243.840 Base-Backbone interact. energy: -1.264 local terms energy: -316.878303 where: bonds (distance) C4'-P energy: -67.296 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -72.109 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -67.314 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: 165 Temperature: 0.900000 Total energy: -1941.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.830977 (E_RNA) where: Base-Base interactions energy: -1116.278 where: short stacking energy: -454.019 Base-Backbone interact. energy: 3.457 local terms energy: -514.010557 where: bonds (distance) C4'-P energy: -86.345 bonds (distance) P-C4' energy: -100.145 flat angles C4'-P-C4' energy: -101.944 flat angles P-C4'-P energy: -77.445 tors. eta vs tors. theta energy: -148.132 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1890.309853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.309853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.909853 (E_RNA) where: Base-Base interactions energy: -1080.411 where: short stacking energy: -430.327 Base-Backbone interact. energy: -0.452 local terms energy: -489.047259 where: bonds (distance) C4'-P energy: -78.017 bonds (distance) P-C4' energy: -95.675 flat angles C4'-P-C4' energy: -103.422 flat angles P-C4'-P energy: -71.050 tors. eta vs tors. theta energy: -140.883 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: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1866.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.498405 (E_RNA) where: Base-Base interactions energy: -1080.322 where: short stacking energy: -461.548 Base-Backbone interact. energy: -1.573 local terms energy: -471.603541 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -80.113 flat angles C4'-P-C4' energy: -101.539 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -144.264 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1821.000413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.000413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.000413 (E_RNA) where: Base-Base interactions energy: -1049.249 where: short stacking energy: -428.831 Base-Backbone interact. energy: -0.875 local terms energy: -455.876477 where: bonds (distance) C4'-P energy: -78.085 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -55.751 tors. eta vs tors. theta energy: -142.305 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1694.629854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.629854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.229854 (E_RNA) where: Base-Base interactions energy: -962.926 where: short stacking energy: -397.802 Base-Backbone interact. energy: 2.793 local terms energy: -423.096674 where: bonds (distance) C4'-P energy: -77.221 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -90.593 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -117.969 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1667.428139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.428139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.228139 (E_RNA) where: Base-Base interactions energy: -952.446 where: short stacking energy: -379.197 Base-Backbone interact. energy: -0.331 local terms energy: -410.450509 where: bonds (distance) C4'-P energy: -80.977 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -85.604 flat angles P-C4'-P energy: -46.243 tors. eta vs tors. theta energy: -119.205 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: 165 Temperature: 1.200000 Total energy: -1556.927220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.927220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.327220 (E_RNA) where: Base-Base interactions energy: -867.458 where: short stacking energy: -332.561 Base-Backbone interact. energy: 2.221 local terms energy: -382.089870 where: bonds (distance) C4'-P energy: -69.309 bonds (distance) P-C4' energy: -65.177 flat angles C4'-P-C4' energy: -88.923 flat angles P-C4'-P energy: -59.014 tors. eta vs tors. theta energy: -99.666 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1558.793859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.793859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.793859 (E_RNA) where: Base-Base interactions energy: -850.935 where: short stacking energy: -333.650 Base-Backbone interact. energy: -3.358 local terms energy: -389.500510 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -75.724 flat angles C4'-P-C4' energy: -88.220 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -100.050 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1390.619962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.619962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.219962 (E_RNA) where: Base-Base interactions energy: -746.681 where: short stacking energy: -279.846 Base-Backbone interact. energy: 8.290 local terms energy: -340.828327 where: bonds (distance) C4'-P energy: -68.014 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -53.066 tors. eta vs tors. theta energy: -84.559 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1168.390896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.390896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.990896 (E_RNA) where: Base-Base interactions energy: -637.585 where: short stacking energy: -260.750 Base-Backbone interact. energy: -0.900 local terms energy: -299.505770 where: bonds (distance) C4'-P energy: -61.369 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -51.206 tors. eta vs tors. theta energy: -62.390 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: 166 Temperature: 0.900000 Total energy: -1945.085634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.085634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.485634 (E_RNA) where: Base-Base interactions energy: -1102.929 where: short stacking energy: -475.622 Base-Backbone interact. energy: -1.343 local terms energy: -513.213997 where: bonds (distance) C4'-P energy: -92.466 bonds (distance) P-C4' energy: -90.932 flat angles C4'-P-C4' energy: -101.326 flat angles P-C4'-P energy: -75.461 tors. eta vs tors. theta energy: -153.029 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1911.998312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.998312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.398312 (E_RNA) where: Base-Base interactions energy: -1114.056 where: short stacking energy: -445.522 Base-Backbone interact. energy: -2.228 local terms energy: -486.114469 where: bonds (distance) C4'-P energy: -81.702 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -102.733 flat angles P-C4'-P energy: -72.639 tors. eta vs tors. theta energy: -143.559 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1833.687071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.687071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.487071 (E_RNA) where: Base-Base interactions energy: -1035.872 where: short stacking energy: -445.528 Base-Backbone interact. energy: 3.645 local terms energy: -470.259576 where: bonds (distance) C4'-P energy: -86.853 bonds (distance) P-C4' energy: -77.373 flat angles C4'-P-C4' energy: -93.090 flat angles P-C4'-P energy: -76.188 tors. eta vs tors. theta energy: -136.757 Dist. restrs. and SS energy: -331.200 (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: 166 Temperature: 1.050000 Total energy: -1821.138742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.138742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.538742 (E_RNA) where: Base-Base interactions energy: -1047.944 where: short stacking energy: -425.330 Base-Backbone interact. energy: -0.675 local terms energy: -453.920080 where: bonds (distance) C4'-P energy: -80.863 bonds (distance) P-C4' energy: -89.749 flat angles C4'-P-C4' energy: -86.825 flat angles P-C4'-P energy: -55.473 tors. eta vs tors. theta energy: -141.010 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: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1690.285285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.285285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.685285 (E_RNA) where: Base-Base interactions energy: -963.973 where: short stacking energy: -398.647 Base-Backbone interact. energy: -0.885 local terms energy: -424.827128 where: bonds (distance) C4'-P energy: -75.677 bonds (distance) P-C4' energy: -83.964 flat angles C4'-P-C4' energy: -91.345 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -122.907 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1692.526076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.526076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.326076 (E_RNA) where: Base-Base interactions energy: -960.184 where: short stacking energy: -390.561 Base-Backbone interact. energy: 0.752 local terms energy: -419.894765 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -88.338 flat angles P-C4'-P energy: -60.580 tors. eta vs tors. theta energy: -123.775 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1574.112358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.112358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.512358 (E_RNA) where: Base-Base interactions energy: -843.648 where: short stacking energy: -340.232 Base-Backbone interact. energy: -2.395 local terms energy: -400.469317 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -77.796 flat angles C4'-P-C4' energy: -80.453 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -113.895 Dist. restrs. and SS energy: -327.600 (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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1524.757665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.757665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.957665 (E_RNA) where: Base-Base interactions energy: -838.610 where: short stacking energy: -331.614 Base-Backbone interact. energy: -1.490 local terms energy: -376.856884 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -62.650 tors. eta vs tors. theta energy: -111.143 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1398.846623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.846623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.846623 (E_RNA) where: Base-Base interactions energy: -777.692 where: short stacking energy: -298.116 Base-Backbone interact. energy: -1.425 local terms energy: -331.729865 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -77.309 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -87.932 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: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1087.309388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.309388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.309388 (E_RNA) where: Base-Base interactions energy: -585.152 where: short stacking energy: -250.935 Base-Backbone interact. energy: -0.692 local terms energy: -303.465839 where: bonds (distance) C4'-P energy: -73.567 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -69.384 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: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1950.752674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.752674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.352674 (E_RNA) where: Base-Base interactions energy: -1114.751 where: short stacking energy: -480.530 Base-Backbone interact. energy: -1.804 local terms energy: -513.797400 where: bonds (distance) C4'-P energy: -94.881 bonds (distance) P-C4' energy: -86.246 flat angles C4'-P-C4' energy: -100.956 flat angles P-C4'-P energy: -72.025 tors. eta vs tors. theta energy: -159.690 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1885.447061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.447061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.847061 (E_RNA) where: Base-Base interactions energy: -1092.837 where: short stacking energy: -460.752 Base-Backbone interact. energy: 9.796 local terms energy: -483.806184 where: bonds (distance) C4'-P energy: -78.076 bonds (distance) P-C4' energy: -98.579 flat angles C4'-P-C4' energy: -104.626 flat angles P-C4'-P energy: -58.221 tors. eta vs tors. theta energy: -144.303 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1860.877214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.877214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.677214 (E_RNA) where: Base-Base interactions energy: -1071.230 where: short stacking energy: -431.886 Base-Backbone interact. energy: 2.034 local terms energy: -478.481092 where: bonds (distance) C4'-P energy: -83.812 bonds (distance) P-C4' energy: -87.802 flat angles C4'-P-C4' energy: -100.299 flat angles P-C4'-P energy: -64.223 tors. eta vs tors. theta energy: -142.345 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: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1815.095585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.095585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.495585 (E_RNA) where: Base-Base interactions energy: -1042.561 where: short stacking energy: -417.965 Base-Backbone interact. energy: -0.507 local terms energy: -462.427809 where: bonds (distance) C4'-P energy: -90.032 bonds (distance) P-C4' energy: -80.029 flat angles C4'-P-C4' energy: -89.556 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -144.270 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1743.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.031880 (E_RNA) where: Base-Base interactions energy: -1006.503 where: short stacking energy: -412.329 Base-Backbone interact. energy: 6.575 local terms energy: -450.103729 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -82.175 flat angles C4'-P-C4' energy: -92.398 flat angles P-C4'-P energy: -70.175 tors. eta vs tors. theta energy: -128.742 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: 167 Temperature: 1.150000 Total energy: -1691.516619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.516619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.116619 (E_RNA) where: Base-Base interactions energy: -960.479 where: short stacking energy: -379.800 Base-Backbone interact. energy: -2.016 local terms energy: -417.620842 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -78.757 flat angles P-C4'-P energy: -54.350 tors. eta vs tors. theta energy: -119.524 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: 167 Temperature: 1.200000 Total energy: -1574.014475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.014475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.014475 (E_RNA) where: Base-Base interactions energy: -841.147 where: short stacking energy: -362.998 Base-Backbone interact. energy: 0.663 local terms energy: -418.530804 where: bonds (distance) C4'-P energy: -74.140 bonds (distance) P-C4' energy: -79.197 flat angles C4'-P-C4' energy: -83.939 flat angles P-C4'-P energy: -59.120 tors. eta vs tors. theta energy: -122.134 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1538.521637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.521637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.521637 (E_RNA) where: Base-Base interactions energy: -840.123 where: short stacking energy: -340.039 Base-Backbone interact. energy: -1.236 local terms energy: -400.162202 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -69.126 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -114.415 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1425.991180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.991180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.391180 (E_RNA) where: Base-Base interactions energy: -774.865 where: short stacking energy: -304.883 Base-Backbone interact. energy: -0.260 local terms energy: -368.266385 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -82.133 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: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1107.159644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.159644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.159644 (E_RNA) where: Base-Base interactions energy: -582.686 where: short stacking energy: -247.298 Base-Backbone interact. energy: 3.326 local terms energy: -320.799028 where: bonds (distance) C4'-P energy: -65.510 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -86.042 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -56.975 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1889.618024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.618024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.618024 (E_RNA) where: Base-Base interactions energy: -1097.349 where: short stacking energy: -449.392 Base-Backbone interact. energy: 0.770 local terms energy: -469.039080 where: bonds (distance) C4'-P energy: -81.269 bonds (distance) P-C4' energy: -77.064 flat angles C4'-P-C4' energy: -95.156 flat angles P-C4'-P energy: -70.119 tors. eta vs tors. theta energy: -145.431 Dist. restrs. and SS energy: -324.000 (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: 168 Temperature: 0.950000 Total energy: -1898.218723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.218723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.218723 (E_RNA) where: Base-Base interactions energy: -1062.131 where: short stacking energy: -437.889 Base-Backbone interact. energy: 1.219 local terms energy: -513.307132 where: bonds (distance) C4'-P energy: -86.765 bonds (distance) P-C4' energy: -91.099 flat angles C4'-P-C4' energy: -107.399 flat angles P-C4'-P energy: -74.765 tors. eta vs tors. theta energy: -153.279 Dist. restrs. and SS energy: -324.000 (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: 168 Temperature: 1.000000 Total energy: -1912.183709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.583709 (E_RNA) where: Base-Base interactions energy: -1118.820 where: short stacking energy: -463.884 Base-Backbone interact. energy: -2.181 local terms energy: -472.582019 where: bonds (distance) C4'-P energy: -77.847 bonds (distance) P-C4' energy: -80.742 flat angles C4'-P-C4' energy: -99.847 flat angles P-C4'-P energy: -65.822 tors. eta vs tors. theta energy: -148.325 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1847.987620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.987620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.787620 (E_RNA) where: Base-Base interactions energy: -1069.330 where: short stacking energy: -438.627 Base-Backbone interact. energy: -0.920 local terms energy: -464.538171 where: bonds (distance) C4'-P energy: -80.901 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -91.869 flat angles P-C4'-P energy: -63.071 tors. eta vs tors. theta energy: -144.671 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1720.589076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.589076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.589076 (E_RNA) where: Base-Base interactions energy: -963.194 where: short stacking energy: -391.578 Base-Backbone interact. energy: -0.854 local terms energy: -450.540770 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -79.872 flat angles C4'-P-C4' energy: -99.069 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -120.749 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: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1667.509908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.509908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.509908 (E_RNA) where: Base-Base interactions energy: -934.556 where: short stacking energy: -382.705 Base-Backbone interact. energy: -0.433 local terms energy: -435.520563 where: bonds (distance) C4'-P energy: -79.447 bonds (distance) P-C4' energy: -81.693 flat angles C4'-P-C4' energy: -85.199 flat angles P-C4'-P energy: -68.346 tors. eta vs tors. theta energy: -120.836 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1598.049892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.049892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.649892 (E_RNA) where: Base-Base interactions energy: -888.339 where: short stacking energy: -354.140 Base-Backbone interact. energy: -2.073 local terms energy: -396.238061 where: bonds (distance) C4'-P energy: -71.897 bonds (distance) P-C4' energy: -73.872 flat angles C4'-P-C4' energy: -91.202 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -110.926 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: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1514.496620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.496620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.696620 (E_RNA) where: Base-Base interactions energy: -816.016 where: short stacking energy: -315.876 Base-Backbone interact. energy: -0.501 local terms energy: -381.179093 where: bonds (distance) C4'-P energy: -78.355 bonds (distance) P-C4' energy: -78.245 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -46.779 tors. eta vs tors. theta energy: -100.860 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1467.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.456779 (E_RNA) where: Base-Base interactions energy: -801.237 where: short stacking energy: -310.587 Base-Backbone interact. energy: 0.100 local terms energy: -373.319526 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -87.357 flat angles P-C4'-P energy: -55.191 tors. eta vs tors. theta energy: -89.124 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1097.412204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.412204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.412204 (E_RNA) where: Base-Base interactions energy: -569.346 where: short stacking energy: -243.217 Base-Backbone interact. energy: -1.443 local terms energy: -319.623155 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -82.156 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -51.981 tors. eta vs tors. theta energy: -57.327 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1903.499192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.499192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.299192 (E_RNA) where: Base-Base interactions energy: -1091.034 where: short stacking energy: -449.704 Base-Backbone interact. energy: -2.914 local terms energy: -496.351311 where: bonds (distance) C4'-P energy: -86.117 bonds (distance) P-C4' energy: -86.755 flat angles C4'-P-C4' energy: -104.091 flat angles P-C4'-P energy: -78.268 tors. eta vs tors. theta energy: -141.121 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: 169 Temperature: 0.950000 Total energy: -1894.966253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.966253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.366253 (E_RNA) where: Base-Base interactions energy: -1087.487 where: short stacking energy: -446.708 Base-Backbone interact. energy: 0.770 local terms energy: -489.649505 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -94.615 flat angles P-C4'-P energy: -69.013 tors. eta vs tors. theta energy: -150.583 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1910.832240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.832240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.032240 (E_RNA) where: Base-Base interactions energy: -1107.128 where: short stacking energy: -455.724 Base-Backbone interact. energy: -0.696 local terms energy: -495.208911 where: bonds (distance) C4'-P energy: -85.790 bonds (distance) P-C4' energy: -93.103 flat angles C4'-P-C4' energy: -100.036 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -152.759 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: 169 Temperature: 1.050000 Total energy: -1833.471559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.471559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.871559 (E_RNA) where: Base-Base interactions energy: -1053.820 where: short stacking energy: -430.662 Base-Backbone interact. energy: 2.515 local terms energy: -463.567068 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -86.183 flat angles C4'-P-C4' energy: -104.900 flat angles P-C4'-P energy: -67.289 tors. eta vs tors. theta energy: -139.427 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1761.029908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.029908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.029908 (E_RNA) where: Base-Base interactions energy: -987.612 where: short stacking energy: -390.908 Base-Backbone interact. energy: -0.844 local terms energy: -457.573920 where: bonds (distance) C4'-P energy: -80.431 bonds (distance) P-C4' energy: -95.367 flat angles C4'-P-C4' energy: -91.090 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -136.679 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: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1638.876969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.876969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.076969 (E_RNA) where: Base-Base interactions energy: -905.658 where: short stacking energy: -374.662 Base-Backbone interact. energy: -2.316 local terms energy: -423.103154 where: bonds (distance) C4'-P energy: -71.256 bonds (distance) P-C4' energy: -86.185 flat angles C4'-P-C4' energy: -82.286 flat angles P-C4'-P energy: -61.205 tors. eta vs tors. theta energy: -122.171 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1603.729454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.729454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.729454 (E_RNA) where: Base-Base interactions energy: -858.685 where: short stacking energy: -350.427 Base-Backbone interact. energy: -1.193 local terms energy: -419.851284 where: bonds (distance) C4'-P energy: -77.944 bonds (distance) P-C4' energy: -78.842 flat angles C4'-P-C4' energy: -87.521 flat angles P-C4'-P energy: -63.194 tors. eta vs tors. theta energy: -112.350 Dist. restrs. and SS energy: -324.000 (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: 169 Temperature: 1.250000 Total energy: -1514.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.579383 (E_RNA) where: Base-Base interactions energy: -846.023 where: short stacking energy: -334.177 Base-Backbone interact. energy: -1.347 local terms energy: -372.209327 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -95.113 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -98.325 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1503.517680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.517680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.717680 (E_RNA) where: Base-Base interactions energy: -832.190 where: short stacking energy: -320.898 Base-Backbone interact. energy: 7.021 local terms energy: -379.548762 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -76.790 flat angles C4'-P-C4' energy: -88.753 flat angles P-C4'-P energy: -54.431 tors. eta vs tors. theta energy: -98.915 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: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1140.128298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.128298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.128298 (E_RNA) where: Base-Base interactions energy: -593.555 where: short stacking energy: -245.453 Base-Backbone interact. energy: 6.742 local terms energy: -328.315744 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -84.009 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -66.155 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: 170 Temperature: 0.900000 Total energy: -1925.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.927716 (E_RNA) where: Base-Base interactions energy: -1121.149 where: short stacking energy: -456.344 Base-Backbone interact. energy: -2.448 local terms energy: -487.330381 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -77.363 flat angles C4'-P-C4' energy: -104.557 flat angles P-C4'-P energy: -65.055 tors. eta vs tors. theta energy: -149.255 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1910.310250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.310250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.110250 (E_RNA) where: Base-Base interactions energy: -1095.536 where: short stacking energy: -437.912 Base-Backbone interact. energy: -0.296 local terms energy: -492.279019 where: bonds (distance) C4'-P energy: -91.735 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -100.371 flat angles P-C4'-P energy: -75.006 tors. eta vs tors. theta energy: -140.366 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1875.879884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.879884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.679884 (E_RNA) where: Base-Base interactions energy: -1090.390 where: short stacking energy: -446.135 Base-Backbone interact. energy: -1.370 local terms energy: -479.920217 where: bonds (distance) C4'-P energy: -89.329 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -95.465 flat angles P-C4'-P energy: -61.314 tors. eta vs tors. theta energy: -145.787 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: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1830.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.749822 (E_RNA) where: Base-Base interactions energy: -1051.511 where: short stacking energy: -429.514 Base-Backbone interact. energy: 0.355 local terms energy: -458.593766 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -82.424 flat angles C4'-P-C4' energy: -97.884 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -142.438 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: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1725.594135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.594135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.194135 (E_RNA) where: Base-Base interactions energy: -1027.642 where: short stacking energy: -405.548 Base-Backbone interact. energy: -0.893 local terms energy: -394.658472 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -86.286 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -127.156 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1666.206343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.206343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.206343 (E_RNA) where: Base-Base interactions energy: -927.708 where: short stacking energy: -370.503 Base-Backbone interact. energy: 2.815 local terms energy: -435.313184 where: bonds (distance) C4'-P energy: -85.059 bonds (distance) P-C4' energy: -82.067 flat angles C4'-P-C4' energy: -84.746 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -121.096 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1596.114418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.114418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.514418 (E_RNA) where: Base-Base interactions energy: -886.657 where: short stacking energy: -341.764 Base-Backbone interact. energy: -0.531 local terms energy: -408.326957 where: bonds (distance) C4'-P energy: -81.979 bonds (distance) P-C4' energy: -66.899 flat angles C4'-P-C4' energy: -91.106 flat angles P-C4'-P energy: -61.776 tors. eta vs tors. theta energy: -106.566 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: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1568.687440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.687440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.087440 (E_RNA) where: Base-Base interactions energy: -888.476 where: short stacking energy: -350.650 Base-Backbone interact. energy: 4.907 local terms energy: -375.518680 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -76.231 flat angles C4'-P-C4' energy: -80.363 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -111.642 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: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1459.907603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.907603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.707603 (E_RNA) where: Base-Base interactions energy: -815.180 where: short stacking energy: -319.751 Base-Backbone interact. energy: 5.038 local terms energy: -354.565598 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -77.630 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -95.665 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1136.228316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.228316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.228316 (E_RNA) where: Base-Base interactions energy: -596.789 where: short stacking energy: -236.344 Base-Backbone interact. energy: -0.466 local terms energy: -313.973019 where: bonds (distance) C4'-P energy: -61.459 bonds (distance) P-C4' energy: -66.244 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -57.367 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: 171 Temperature: 0.900000 Total energy: -1948.160072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.160072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.760072 (E_RNA) where: Base-Base interactions energy: -1130.051 where: short stacking energy: -463.521 Base-Backbone interact. energy: 2.010 local terms energy: -508.719525 where: bonds (distance) C4'-P energy: -100.827 bonds (distance) P-C4' energy: -92.092 flat angles C4'-P-C4' energy: -105.359 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -148.065 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1909.988944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.988944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.188944 (E_RNA) where: Base-Base interactions energy: -1107.041 where: short stacking energy: -456.486 Base-Backbone interact. energy: 1.644 local terms energy: -478.792041 where: bonds (distance) C4'-P energy: -81.760 bonds (distance) P-C4' energy: -84.828 flat angles C4'-P-C4' energy: -101.565 flat angles P-C4'-P energy: -69.135 tors. eta vs tors. theta energy: -141.503 Dist. restrs. and SS energy: -325.800 (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: 171 Temperature: 1.000000 Total energy: -1900.030392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.030392 (E_RNA) where: Base-Base interactions energy: -1112.209 where: short stacking energy: -462.880 Base-Backbone interact. energy: -2.590 local terms energy: -470.231525 where: bonds (distance) C4'-P energy: -71.373 bonds (distance) P-C4' energy: -81.341 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -150.265 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1838.745817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.145817 (E_RNA) where: Base-Base interactions energy: -1057.573 where: short stacking energy: -440.523 Base-Backbone interact. energy: 2.589 local terms energy: -465.161277 where: bonds (distance) C4'-P energy: -76.941 bonds (distance) P-C4' energy: -91.569 flat angles C4'-P-C4' energy: -103.015 flat angles P-C4'-P energy: -59.529 tors. eta vs tors. theta energy: -134.107 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1735.021859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.021859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.221859 (E_RNA) where: Base-Base interactions energy: -1006.392 where: short stacking energy: -393.092 Base-Backbone interact. energy: -0.545 local terms energy: -420.285232 where: bonds (distance) C4'-P energy: -85.255 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -96.897 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -116.552 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: 171 Temperature: 1.150000 Total energy: -1670.227439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.227439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.627439 (E_RNA) where: Base-Base interactions energy: -943.712 where: short stacking energy: -392.579 Base-Backbone interact. energy: 6.601 local terms energy: -423.516694 where: bonds (distance) C4'-P energy: -71.755 bonds (distance) P-C4' energy: -74.500 flat angles C4'-P-C4' energy: -96.995 flat angles P-C4'-P energy: -56.167 tors. eta vs tors. theta energy: -124.100 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1640.572706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.572706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.972706 (E_RNA) where: Base-Base interactions energy: -913.797 where: short stacking energy: -367.398 Base-Backbone interact. energy: -0.407 local terms energy: -425.768051 where: bonds (distance) C4'-P energy: -82.923 bonds (distance) P-C4' energy: -76.166 flat angles C4'-P-C4' energy: -86.567 flat angles P-C4'-P energy: -59.263 tors. eta vs tors. theta energy: -120.848 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1615.791656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.791656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.391656 (E_RNA) where: Base-Base interactions energy: -903.920 where: short stacking energy: -348.930 Base-Backbone interact. energy: -1.683 local terms energy: -389.788486 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -83.581 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -120.189 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1506.075570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.075570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.675570 (E_RNA) where: Base-Base interactions energy: -821.969 where: short stacking energy: -333.069 Base-Backbone interact. energy: -2.672 local terms energy: -379.035034 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -84.694 flat angles C4'-P-C4' energy: -82.814 flat angles P-C4'-P energy: -51.542 tors. eta vs tors. theta energy: -109.414 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: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1124.241377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.241377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.641377 (E_RNA) where: Base-Base interactions energy: -611.321 where: short stacking energy: -264.838 Base-Backbone interact. energy: 0.149 local terms energy: -302.469403 where: bonds (distance) C4'-P energy: -70.093 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -59.382 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: 172 Temperature: 0.900000 Total energy: -1935.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.154073 (E_RNA) where: Base-Base interactions energy: -1123.105 where: short stacking energy: -462.891 Base-Backbone interact. energy: -1.874 local terms energy: -483.174820 where: bonds (distance) C4'-P energy: -79.795 bonds (distance) P-C4' energy: -88.128 flat angles C4'-P-C4' energy: -103.185 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -145.309 Dist. restrs. and SS energy: -327.600 (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: 172 Temperature: 0.950000 Total energy: -1891.751532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.751532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.351532 (E_RNA) where: Base-Base interactions energy: -1082.096 where: short stacking energy: -450.361 Base-Backbone interact. energy: -3.247 local terms energy: -486.009126 where: bonds (distance) C4'-P energy: -83.345 bonds (distance) P-C4' energy: -89.450 flat angles C4'-P-C4' energy: -106.325 flat angles P-C4'-P energy: -71.185 tors. eta vs tors. theta energy: -135.705 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1899.483463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.483463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.283463 (E_RNA) where: Base-Base interactions energy: -1089.927 where: short stacking energy: -455.499 Base-Backbone interact. energy: -0.956 local terms energy: -477.400523 where: bonds (distance) C4'-P energy: -85.481 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -101.447 flat angles P-C4'-P energy: -59.932 tors. eta vs tors. theta energy: -151.040 Dist. restrs. and SS energy: -331.200 (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: 172 Temperature: 1.050000 Total energy: -1872.564293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.564293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.364293 (E_RNA) where: Base-Base interactions energy: -1083.493 where: short stacking energy: -449.316 Base-Backbone interact. energy: -1.752 local terms energy: -474.119082 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -84.383 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -72.724 tors. eta vs tors. theta energy: -141.817 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1730.472278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.472278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.072278 (E_RNA) where: Base-Base interactions energy: -1003.623 where: short stacking energy: -402.692 Base-Backbone interact. energy: 5.852 local terms energy: -430.301151 where: bonds (distance) C4'-P energy: -76.249 bonds (distance) P-C4' energy: -79.408 flat angles C4'-P-C4' energy: -88.271 flat angles P-C4'-P energy: -66.150 tors. eta vs tors. theta energy: -120.223 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1643.047862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.047862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.247862 (E_RNA) where: Base-Base interactions energy: -945.298 where: short stacking energy: -394.036 Base-Backbone interact. energy: 13.232 local terms energy: -403.182153 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -86.823 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -119.395 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: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1600.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.440168 (E_RNA) where: Base-Base interactions energy: -896.473 where: short stacking energy: -356.253 Base-Backbone interact. energy: 1.678 local terms energy: -386.645545 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -71.488 flat angles C4'-P-C4' energy: -89.774 flat angles P-C4'-P energy: -50.409 tors. eta vs tors. theta energy: -110.213 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1576.436340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.436340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.436340 (E_RNA) where: Base-Base interactions energy: -884.501 where: short stacking energy: -332.871 Base-Backbone interact. energy: -0.893 local terms energy: -376.042141 where: bonds (distance) C4'-P energy: -72.507 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -85.019 flat angles P-C4'-P energy: -51.380 tors. eta vs tors. theta energy: -108.463 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1473.429107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.429107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.229107 (E_RNA) where: Base-Base interactions energy: -834.206 where: short stacking energy: -334.068 Base-Backbone interact. energy: -3.640 local terms energy: -358.382986 where: bonds (distance) C4'-P energy: -61.176 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -52.394 tors. eta vs tors. theta energy: -103.454 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1105.533258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.533258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.733258 (E_RNA) where: Base-Base interactions energy: -599.781 where: short stacking energy: -260.818 Base-Backbone interact. energy: -0.724 local terms energy: -305.227992 where: bonds (distance) C4'-P energy: -67.957 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -53.399 tors. eta vs tors. theta energy: -59.208 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: 173 Temperature: 0.900000 Total energy: -1927.312468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.312468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.912468 (E_RNA) where: Base-Base interactions energy: -1130.142 where: short stacking energy: -445.266 Base-Backbone interact. energy: -1.271 local terms energy: -484.498904 where: bonds (distance) C4'-P energy: -79.244 bonds (distance) P-C4' energy: -90.833 flat angles C4'-P-C4' energy: -97.867 flat angles P-C4'-P energy: -74.209 tors. eta vs tors. theta energy: -142.345 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1899.993018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.993018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.393018 (E_RNA) where: Base-Base interactions energy: -1082.043 where: short stacking energy: -462.944 Base-Backbone interact. energy: -2.370 local terms energy: -487.979460 where: bonds (distance) C4'-P energy: -89.537 bonds (distance) P-C4' energy: -87.601 flat angles C4'-P-C4' energy: -101.551 flat angles P-C4'-P energy: -69.127 tors. eta vs tors. theta energy: -140.163 Dist. restrs. and SS energy: -327.600 (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: 173 Temperature: 1.000000 Total energy: -1894.308955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.308955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.308955 (E_RNA) where: Base-Base interactions energy: -1083.228 where: short stacking energy: -459.271 Base-Backbone interact. energy: -2.807 local terms energy: -475.273444 where: bonds (distance) C4'-P energy: -91.581 bonds (distance) P-C4' energy: -75.574 flat angles C4'-P-C4' energy: -95.335 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -148.473 Dist. restrs. and SS energy: -333.000 (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: 173 Temperature: 1.050000 Total energy: -1848.386011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.386011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.786011 (E_RNA) where: Base-Base interactions energy: -1062.626 where: short stacking energy: -420.245 Base-Backbone interact. energy: 0.630 local terms energy: -467.790079 where: bonds (distance) C4'-P energy: -91.199 bonds (distance) P-C4' energy: -72.883 flat angles C4'-P-C4' energy: -99.348 flat angles P-C4'-P energy: -61.032 tors. eta vs tors. theta energy: -143.328 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: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1699.178073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.178073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.778073 (E_RNA) where: Base-Base interactions energy: -965.157 where: short stacking energy: -372.822 Base-Backbone interact. energy: 0.774 local terms energy: -414.394825 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -72.559 flat angles C4'-P-C4' energy: -84.160 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -123.826 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: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1657.175119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.175119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.575119 (E_RNA) where: Base-Base interactions energy: -948.449 where: short stacking energy: -399.350 Base-Backbone interact. energy: 1.760 local terms energy: -409.886198 where: bonds (distance) C4'-P energy: -73.395 bonds (distance) P-C4' energy: -68.519 flat angles C4'-P-C4' energy: -93.061 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -127.606 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1605.581148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.581148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.381148 (E_RNA) where: Base-Base interactions energy: -926.657 where: short stacking energy: -386.741 Base-Backbone interact. energy: -1.314 local terms energy: -373.410908 where: bonds (distance) C4'-P energy: -57.258 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -77.238 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -125.429 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: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1552.294695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.294695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.294695 (E_RNA) where: Base-Base interactions energy: -887.627 where: short stacking energy: -361.264 Base-Backbone interact. energy: 0.844 local terms energy: -359.511081 where: bonds (distance) C4'-P energy: -68.832 bonds (distance) P-C4' energy: -77.449 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -107.723 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1423.507773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.507773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.907773 (E_RNA) where: Base-Base interactions energy: -759.554 where: short stacking energy: -293.646 Base-Backbone interact. energy: -1.732 local terms energy: -370.620833 where: bonds (distance) C4'-P energy: -67.627 bonds (distance) P-C4' energy: -85.799 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -48.601 tors. eta vs tors. theta energy: -89.366 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1082.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.258932 (E_RNA) where: Base-Base interactions energy: -559.399 where: short stacking energy: -234.280 Base-Backbone interact. energy: 1.126 local terms energy: -305.985957 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -81.446 flat angles C4'-P-C4' energy: -75.685 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -50.040 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: 174 Temperature: 0.900000 Total energy: -1917.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.291319 (E_RNA) where: Base-Base interactions energy: -1105.604 where: short stacking energy: -464.038 Base-Backbone interact. energy: -2.351 local terms energy: -491.336299 where: bonds (distance) C4'-P energy: -101.859 bonds (distance) P-C4' energy: -76.366 flat angles C4'-P-C4' energy: -100.896 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -145.447 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1903.535143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.535143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.935143 (E_RNA) where: Base-Base interactions energy: -1087.043 where: short stacking energy: -458.868 Base-Backbone interact. energy: 0.075 local terms energy: -497.967762 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -103.252 flat angles P-C4'-P energy: -70.164 tors. eta vs tors. theta energy: -143.412 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: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1880.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.195172 (E_RNA) where: Base-Base interactions energy: -1077.715 where: short stacking energy: -441.656 Base-Backbone interact. energy: -2.591 local terms energy: -477.889488 where: bonds (distance) C4'-P energy: -91.565 bonds (distance) P-C4' energy: -82.122 flat angles C4'-P-C4' energy: -95.377 flat angles P-C4'-P energy: -63.578 tors. eta vs tors. theta energy: -145.248 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1864.042284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.042284 (E_RNA) where: Base-Base interactions energy: -1076.706 where: short stacking energy: -427.421 Base-Backbone interact. energy: 1.024 local terms energy: -464.360642 where: bonds (distance) C4'-P energy: -80.857 bonds (distance) P-C4' energy: -92.904 flat angles C4'-P-C4' energy: -90.926 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -137.080 Dist. restrs. and SS energy: -324.000 (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: 174 Temperature: 1.100000 Total energy: -1734.280414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.280414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.480414 (E_RNA) where: Base-Base interactions energy: -998.593 where: short stacking energy: -399.886 Base-Backbone interact. energy: -2.827 local terms energy: -434.059902 where: bonds (distance) C4'-P energy: -82.768 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -92.448 flat angles P-C4'-P energy: -55.549 tors. eta vs tors. theta energy: -131.448 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: 174 Temperature: 1.150000 Total energy: -1666.796936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.796936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.796936 (E_RNA) where: Base-Base interactions energy: -933.275 where: short stacking energy: -380.390 Base-Backbone interact. energy: 2.095 local terms energy: -420.617002 where: bonds (distance) C4'-P energy: -82.876 bonds (distance) P-C4' energy: -78.277 flat angles C4'-P-C4' energy: -90.069 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -117.012 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1598.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.198380 (E_RNA) where: Base-Base interactions energy: -889.578 where: short stacking energy: -357.636 Base-Backbone interact. energy: -1.213 local terms energy: -407.407709 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -80.859 flat angles C4'-P-C4' energy: -92.751 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -104.608 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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1563.192276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.392276 (E_RNA) where: Base-Base interactions energy: -879.931 where: short stacking energy: -351.049 Base-Backbone interact. energy: -3.382 local terms energy: -381.079782 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -84.379 flat angles P-C4'-P energy: -58.054 tors. eta vs tors. theta energy: -109.210 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: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1450.680253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.680253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.280253 (E_RNA) where: Base-Base interactions energy: -813.213 where: short stacking energy: -302.679 Base-Backbone interact. energy: -2.045 local terms energy: -342.021502 where: bonds (distance) C4'-P energy: -66.493 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -96.806 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: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1105.758712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.758712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.558712 (E_RNA) where: Base-Base interactions energy: -590.839 where: short stacking energy: -241.084 Base-Backbone interact. energy: 3.193 local terms energy: -312.912380 where: bonds (distance) C4'-P energy: -78.259 bonds (distance) P-C4' energy: -63.006 flat angles C4'-P-C4' energy: -65.591 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -67.477 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: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1926.954931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.954931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.954931 (E_RNA) where: Base-Base interactions energy: -1109.138 where: short stacking energy: -467.996 Base-Backbone interact. energy: -1.212 local terms energy: -501.604168 where: bonds (distance) C4'-P energy: -90.176 bonds (distance) P-C4' energy: -91.178 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -144.960 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1877.914766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.914766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.914766 (E_RNA) where: Base-Base interactions energy: -1080.950 where: short stacking energy: -450.239 Base-Backbone interact. energy: 1.431 local terms energy: -465.395753 where: bonds (distance) C4'-P energy: -94.927 bonds (distance) P-C4' energy: -74.660 flat angles C4'-P-C4' energy: -94.889 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -144.515 Dist. restrs. and SS energy: -333.000 (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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1875.931519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.931519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.331519 (E_RNA) where: Base-Base interactions energy: -1082.532 where: short stacking energy: -448.720 Base-Backbone interact. energy: -2.366 local terms energy: -472.432873 where: bonds (distance) C4'-P energy: -68.256 bonds (distance) P-C4' energy: -87.124 flat angles C4'-P-C4' energy: -95.790 flat angles P-C4'-P energy: -77.892 tors. eta vs tors. theta energy: -143.370 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: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1848.925235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.925235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.125235 (E_RNA) where: Base-Base interactions energy: -1075.958 where: short stacking energy: -425.154 Base-Backbone interact. energy: 1.901 local terms energy: -467.068071 where: bonds (distance) C4'-P energy: -91.289 bonds (distance) P-C4' energy: -83.431 flat angles C4'-P-C4' energy: -95.508 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -139.172 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: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1710.837689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.837689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.037689 (E_RNA) where: Base-Base interactions energy: -964.814 where: short stacking energy: -399.720 Base-Backbone interact. energy: 6.389 local terms energy: -444.612249 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -101.970 flat angles P-C4'-P energy: -65.695 tors. eta vs tors. theta energy: -134.040 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: 175 Temperature: 1.150000 Total energy: -1674.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.842504 (E_RNA) where: Base-Base interactions energy: -913.407 where: short stacking energy: -354.722 Base-Backbone interact. energy: -0.955 local terms energy: -441.480867 where: bonds (distance) C4'-P energy: -81.864 bonds (distance) P-C4' energy: -85.424 flat angles C4'-P-C4' energy: -93.879 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -121.179 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1611.665413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.665413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.065413 (E_RNA) where: Base-Base interactions energy: -874.521 where: short stacking energy: -349.775 Base-Backbone interact. energy: 3.551 local terms energy: -440.095055 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -71.762 flat angles C4'-P-C4' energy: -98.217 flat angles P-C4'-P energy: -62.897 tors. eta vs tors. theta energy: -121.187 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1553.573903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.573903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.373903 (E_RNA) where: Base-Base interactions energy: -855.970 where: short stacking energy: -347.765 Base-Backbone interact. energy: -0.453 local terms energy: -392.951046 where: bonds (distance) C4'-P energy: -70.040 bonds (distance) P-C4' energy: -78.614 flat angles C4'-P-C4' energy: -83.816 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -106.693 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1464.428738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.428738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.628738 (E_RNA) where: Base-Base interactions energy: -783.782 where: short stacking energy: -298.354 Base-Backbone interact. energy: -4.218 local terms energy: -377.628593 where: bonds (distance) C4'-P energy: -77.469 bonds (distance) P-C4' energy: -90.221 flat angles C4'-P-C4' energy: -77.523 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -81.827 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: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1135.973998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.973998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.773998 (E_RNA) where: Base-Base interactions energy: -629.759 where: short stacking energy: -273.298 Base-Backbone interact. energy: -1.609 local terms energy: -299.405964 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -72.641 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -63.590 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: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1937.895708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.895708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.495708 (E_RNA) where: Base-Base interactions energy: -1106.301 where: short stacking energy: -467.254 Base-Backbone interact. energy: -1.085 local terms energy: -501.109268 where: bonds (distance) C4'-P energy: -90.438 bonds (distance) P-C4' energy: -88.337 flat angles C4'-P-C4' energy: -101.355 flat angles P-C4'-P energy: -71.814 tors. eta vs tors. theta energy: -149.166 Dist. restrs. and SS energy: -329.400 (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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1897.669919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.669919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.269919 (E_RNA) where: Base-Base interactions energy: -1078.037 where: short stacking energy: -453.671 Base-Backbone interact. energy: -0.561 local terms energy: -489.671807 where: bonds (distance) C4'-P energy: -86.924 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -103.023 flat angles P-C4'-P energy: -62.126 tors. eta vs tors. theta energy: -149.457 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1905.160774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.160774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.760774 (E_RNA) where: Base-Base interactions energy: -1095.175 where: short stacking energy: -458.450 Base-Backbone interact. energy: -1.832 local terms energy: -487.754241 where: bonds (distance) C4'-P energy: -89.510 bonds (distance) P-C4' energy: -82.887 flat angles C4'-P-C4' energy: -101.520 flat angles P-C4'-P energy: -67.909 tors. eta vs tors. theta energy: -145.929 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: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1850.257660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.257660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.657660 (E_RNA) where: Base-Base interactions energy: -1061.018 where: short stacking energy: -451.970 Base-Backbone interact. energy: -1.525 local terms energy: -460.115153 where: bonds (distance) C4'-P energy: -77.660 bonds (distance) P-C4' energy: -73.880 flat angles C4'-P-C4' energy: -91.878 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -148.332 Dist. restrs. and SS energy: -327.600 (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: 176 Temperature: 1.100000 Total energy: -1722.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.790339 (E_RNA) where: Base-Base interactions energy: -993.081 where: short stacking energy: -402.866 Base-Backbone interact. energy: -0.177 local terms energy: -425.533031 where: bonds (distance) C4'-P energy: -78.815 bonds (distance) P-C4' energy: -74.103 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -131.293 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1634.993365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.993365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.993365 (E_RNA) where: Base-Base interactions energy: -912.106 where: short stacking energy: -369.503 Base-Backbone interact. energy: 0.652 local terms energy: -426.539171 where: bonds (distance) C4'-P energy: -80.256 bonds (distance) P-C4' energy: -67.252 flat angles C4'-P-C4' energy: -104.841 flat angles P-C4'-P energy: -53.571 tors. eta vs tors. theta energy: -120.620 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: 176 Temperature: 1.200000 Total energy: -1601.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.780108 (E_RNA) where: Base-Base interactions energy: -880.961 where: short stacking energy: -345.819 Base-Backbone interact. energy: -0.245 local terms energy: -426.574286 where: bonds (distance) C4'-P energy: -77.711 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -92.280 flat angles P-C4'-P energy: -70.559 tors. eta vs tors. theta energy: -111.164 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: 176 Temperature: 1.250000 Total energy: -1518.124228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.124228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.524228 (E_RNA) where: Base-Base interactions energy: -835.691 where: short stacking energy: -321.982 Base-Backbone interact. energy: -1.241 local terms energy: -371.592158 where: bonds (distance) C4'-P energy: -79.946 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -68.773 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -105.840 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1430.223378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.223378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.023378 (E_RNA) where: Base-Base interactions energy: -778.560 where: short stacking energy: -288.416 Base-Backbone interact. energy: -2.428 local terms energy: -354.035294 where: bonds (distance) C4'-P energy: -78.562 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -65.163 flat angles P-C4'-P energy: -70.403 tors. eta vs tors. theta energy: -79.651 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: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1139.069341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.069341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.669341 (E_RNA) where: Base-Base interactions energy: -595.709 where: short stacking energy: -247.028 Base-Backbone interact. energy: -2.458 local terms energy: -319.502784 where: bonds (distance) C4'-P energy: -73.129 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -91.606 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -59.720 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: -1924.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.100150 (E_RNA) where: Base-Base interactions energy: -1102.936 where: short stacking energy: -458.432 Base-Backbone interact. energy: -0.743 local terms energy: -486.421329 where: bonds (distance) C4'-P energy: -85.948 bonds (distance) P-C4' energy: -86.063 flat angles C4'-P-C4' energy: -105.297 flat angles P-C4'-P energy: -63.911 tors. eta vs tors. theta energy: -145.203 Dist. restrs. and SS energy: -334.800 (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: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1886.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.104297 (E_RNA) where: Base-Base interactions energy: -1104.083 where: short stacking energy: -447.337 Base-Backbone interact. energy: -1.325 local terms energy: -474.695745 where: bonds (distance) C4'-P energy: -84.865 bonds (distance) P-C4' energy: -86.826 flat angles C4'-P-C4' energy: -94.956 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -145.624 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1854.468126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.468126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.468126 (E_RNA) where: Base-Base interactions energy: -1065.436 where: short stacking energy: -429.294 Base-Backbone interact. energy: 4.220 local terms energy: -460.251821 where: bonds (distance) C4'-P energy: -83.693 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -98.722 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -139.821 Dist. restrs. and SS energy: -333.000 (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: 177 Temperature: 1.050000 Total energy: -1842.941447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.941447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.941447 (E_RNA) where: Base-Base interactions energy: -1068.111 where: short stacking energy: -429.692 Base-Backbone interact. energy: 0.493 local terms energy: -469.323264 where: bonds (distance) C4'-P energy: -81.579 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -95.132 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -149.080 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: 177 Temperature: 1.100000 Total energy: -1736.003976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.003976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.003976 (E_RNA) where: Base-Base interactions energy: -983.598 where: short stacking energy: -398.264 Base-Backbone interact. energy: -0.292 local terms energy: -428.114141 where: bonds (distance) C4'-P energy: -85.466 bonds (distance) P-C4' energy: -83.146 flat angles C4'-P-C4' energy: -90.135 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -120.760 Dist. restrs. and SS energy: -324.000 (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: 177 Temperature: 1.150000 Total energy: -1658.077503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.077503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.877503 (E_RNA) where: Base-Base interactions energy: -924.247 where: short stacking energy: -371.438 Base-Backbone interact. energy: 2.561 local terms energy: -432.191579 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -90.240 flat angles C4'-P-C4' energy: -98.564 flat angles P-C4'-P energy: -57.951 tors. eta vs tors. theta energy: -117.385 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: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1578.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.521191 (E_RNA) where: Base-Base interactions energy: -869.458 where: short stacking energy: -344.833 Base-Backbone interact. energy: -3.088 local terms energy: -417.974933 where: bonds (distance) C4'-P energy: -84.553 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -55.355 tors. eta vs tors. theta energy: -115.374 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1522.676490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.676490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.676490 (E_RNA) where: Base-Base interactions energy: -845.206 where: short stacking energy: -338.250 Base-Backbone interact. energy: -1.443 local terms energy: -388.027410 where: bonds (distance) C4'-P energy: -66.433 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -91.823 flat angles P-C4'-P energy: -56.611 tors. eta vs tors. theta energy: -104.027 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1427.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.927945 (E_RNA) where: Base-Base interactions energy: -774.202 where: short stacking energy: -289.367 Base-Backbone interact. energy: -1.285 local terms energy: -346.440701 where: bonds (distance) C4'-P energy: -72.671 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -70.135 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -81.046 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1173.744669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.744669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.144669 (E_RNA) where: Base-Base interactions energy: -597.765 where: short stacking energy: -251.349 Base-Backbone interact. energy: -1.060 local terms energy: -337.319874 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -66.271 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: 178 Temperature: 0.900000 Total energy: -1923.393134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.393134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.993134 (E_RNA) where: Base-Base interactions energy: -1096.004 where: short stacking energy: -446.992 Base-Backbone interact. energy: -0.634 local terms energy: -506.354749 where: bonds (distance) C4'-P energy: -89.152 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -109.682 flat angles P-C4'-P energy: -65.713 tors. eta vs tors. theta energy: -147.685 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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1891.080815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.080815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.080815 (E_RNA) where: Base-Base interactions energy: -1107.917 where: short stacking energy: -457.199 Base-Backbone interact. energy: -4.433 local terms energy: -472.731355 where: bonds (distance) C4'-P energy: -99.314 bonds (distance) P-C4' energy: -75.551 flat angles C4'-P-C4' energy: -91.111 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -146.458 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1850.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.591107 (E_RNA) where: Base-Base interactions energy: -1041.217 where: short stacking energy: -416.868 Base-Backbone interact. energy: -1.447 local terms energy: -476.927418 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -91.018 flat angles P-C4'-P energy: -74.163 tors. eta vs tors. theta energy: -143.344 Dist. restrs. and SS energy: -331.200 (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: 178 Temperature: 1.050000 Total energy: -1860.317187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.317187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.317187 (E_RNA) where: Base-Base interactions energy: -1050.946 where: short stacking energy: -441.918 Base-Backbone interact. energy: 0.768 local terms energy: -495.138637 where: bonds (distance) C4'-P energy: -82.390 bonds (distance) P-C4' energy: -81.248 flat angles C4'-P-C4' energy: -108.415 flat angles P-C4'-P energy: -72.457 tors. eta vs tors. theta energy: -150.628 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: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1722.111180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.111180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.711180 (E_RNA) where: Base-Base interactions energy: -979.584 where: short stacking energy: -404.153 Base-Backbone interact. energy: 1.522 local terms energy: -432.648241 where: bonds (distance) C4'-P energy: -68.600 bonds (distance) P-C4' energy: -70.306 flat angles C4'-P-C4' energy: -101.828 flat angles P-C4'-P energy: -63.327 tors. eta vs tors. theta energy: -128.587 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1652.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.465937 (E_RNA) where: Base-Base interactions energy: -932.012 where: short stacking energy: -348.049 Base-Backbone interact. energy: -0.897 local terms energy: -406.556875 where: bonds (distance) C4'-P energy: -77.378 bonds (distance) P-C4' energy: -81.034 flat angles C4'-P-C4' energy: -73.088 flat angles P-C4'-P energy: -54.830 tors. eta vs tors. theta energy: -120.226 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1610.951185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.951185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.751185 (E_RNA) where: Base-Base interactions energy: -896.560 where: short stacking energy: -373.740 Base-Backbone interact. energy: 1.360 local terms energy: -420.550899 where: bonds (distance) C4'-P energy: -83.082 bonds (distance) P-C4' energy: -68.526 flat angles C4'-P-C4' energy: -95.781 flat angles P-C4'-P energy: -55.738 tors. eta vs tors. theta energy: -117.424 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: 178 Temperature: 1.250000 Total energy: -1555.210489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.210489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.410489 (E_RNA) where: Base-Base interactions energy: -882.225 where: short stacking energy: -342.520 Base-Backbone interact. energy: 0.980 local terms energy: -393.165822 where: bonds (distance) C4'-P energy: -71.868 bonds (distance) P-C4' energy: -75.061 flat angles C4'-P-C4' energy: -87.674 flat angles P-C4'-P energy: -52.054 tors. eta vs tors. theta energy: -106.509 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: 178 Temperature: 1.300000 Total energy: -1429.900691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.900691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.900691 (E_RNA) where: Base-Base interactions energy: -749.036 where: short stacking energy: -286.469 Base-Backbone interact. energy: 0.644 local terms energy: -384.508362 where: bonds (distance) C4'-P energy: -69.186 bonds (distance) P-C4' energy: -86.424 flat angles C4'-P-C4' energy: -89.544 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -82.947 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1131.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.541209 (E_RNA) where: Base-Base interactions energy: -597.430 where: short stacking energy: -246.958 Base-Backbone interact. energy: 3.017 local terms energy: -314.128084 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -67.601 flat angles C4'-P-C4' energy: -74.322 flat angles P-C4'-P energy: -51.605 tors. eta vs tors. theta energy: -51.202 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: 179 Temperature: 0.900000 Total energy: -1928.116044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.116044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.916044 (E_RNA) where: Base-Base interactions energy: -1110.689 where: short stacking energy: -465.880 Base-Backbone interact. energy: -1.396 local terms energy: -493.831104 where: bonds (distance) C4'-P energy: -84.220 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -109.504 flat angles P-C4'-P energy: -67.763 tors. eta vs tors. theta energy: -148.954 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1879.181299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.181299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.981299 (E_RNA) where: Base-Base interactions energy: -1073.277 where: short stacking energy: -422.709 Base-Backbone interact. energy: -0.737 local terms energy: -482.967514 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -82.220 flat angles C4'-P-C4' energy: -103.776 flat angles P-C4'-P energy: -77.210 tors. eta vs tors. theta energy: -140.052 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: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1859.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.308411 (E_RNA) where: Base-Base interactions energy: -1060.192 where: short stacking energy: -442.397 Base-Backbone interact. energy: 2.168 local terms energy: -470.284948 where: bonds (distance) C4'-P energy: -87.846 bonds (distance) P-C4' energy: -87.903 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -61.891 tors. eta vs tors. theta energy: -137.270 Dist. restrs. and SS energy: -331.200 (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: 179 Temperature: 1.050000 Total energy: -1870.823043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.823043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.823043 (E_RNA) where: Base-Base interactions energy: -1067.087 where: short stacking energy: -442.001 Base-Backbone interact. energy: 1.919 local terms energy: -481.655625 where: bonds (distance) C4'-P energy: -96.384 bonds (distance) P-C4' energy: -66.911 flat angles C4'-P-C4' energy: -102.783 flat angles P-C4'-P energy: -66.182 tors. eta vs tors. theta energy: -149.396 Dist. restrs. and SS energy: -324.000 (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: 179 Temperature: 1.100000 Total energy: -1734.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.148809 (E_RNA) where: Base-Base interactions energy: -981.867 where: short stacking energy: -383.626 Base-Backbone interact. energy: 1.609 local terms energy: -444.890130 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -79.966 flat angles C4'-P-C4' energy: -95.586 flat angles P-C4'-P energy: -70.234 tors. eta vs tors. theta energy: -123.004 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: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1661.044071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.044071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.044071 (E_RNA) where: Base-Base interactions energy: -938.180 where: short stacking energy: -376.089 Base-Backbone interact. energy: -2.994 local terms energy: -413.870149 where: bonds (distance) C4'-P energy: -77.597 bonds (distance) P-C4' energy: -77.709 flat angles C4'-P-C4' energy: -82.836 flat angles P-C4'-P energy: -65.295 tors. eta vs tors. theta energy: -110.433 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: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1604.966929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.966929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.366929 (E_RNA) where: Base-Base interactions energy: -912.601 where: short stacking energy: -368.154 Base-Backbone interact. energy: 13.865 local terms energy: -405.630703 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -91.958 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -115.777 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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1485.302310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.302310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.102310 (E_RNA) where: Base-Base interactions energy: -839.552 where: short stacking energy: -302.740 Base-Backbone interact. energy: 2.528 local terms energy: -353.078240 where: bonds (distance) C4'-P energy: -67.389 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -81.203 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -95.668 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: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1510.208021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.208021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.008021 (E_RNA) where: Base-Base interactions energy: -851.417 where: short stacking energy: -338.999 Base-Backbone interact. energy: 1.051 local terms energy: -373.642018 where: bonds (distance) C4'-P energy: -68.956 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -84.253 flat angles P-C4'-P energy: -58.964 tors. eta vs tors. theta energy: -105.460 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1229.545731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.545731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.745731 (E_RNA) where: Base-Base interactions energy: -664.612 where: short stacking energy: -269.935 Base-Backbone interact. energy: 5.003 local terms energy: -334.137480 where: bonds (distance) C4'-P energy: -70.519 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -59.058 flat angles P-C4'-P energy: -57.981 tors. eta vs tors. theta energy: -73.754 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1943.856443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.856443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.056443 (E_RNA) where: Base-Base interactions energy: -1129.538 where: short stacking energy: -459.318 Base-Backbone interact. energy: -3.140 local terms energy: -485.378556 where: bonds (distance) C4'-P energy: -82.542 bonds (distance) P-C4' energy: -85.032 flat angles C4'-P-C4' energy: -101.170 flat angles P-C4'-P energy: -66.815 tors. eta vs tors. theta energy: -149.820 Dist. restrs. and SS energy: -325.800 (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: -1888.582448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.582448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.982448 (E_RNA) where: Base-Base interactions energy: -1075.965 where: short stacking energy: -434.728 Base-Backbone interact. energy: -2.832 local terms energy: -491.185936 where: bonds (distance) C4'-P energy: -89.954 bonds (distance) P-C4' energy: -86.827 flat angles C4'-P-C4' energy: -97.667 flat angles P-C4'-P energy: -72.414 tors. eta vs tors. theta energy: -144.323 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: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1909.838363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.838363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.838363 (E_RNA) where: Base-Base interactions energy: -1113.082 where: short stacking energy: -457.175 Base-Backbone interact. energy: -3.008 local terms energy: -487.748780 where: bonds (distance) C4'-P energy: -74.672 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -96.304 flat angles P-C4'-P energy: -69.610 tors. eta vs tors. theta energy: -157.841 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1824.838911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.838911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.238911 (E_RNA) where: Base-Base interactions energy: -1041.675 where: short stacking energy: -426.212 Base-Backbone interact. energy: -0.601 local terms energy: -463.962916 where: bonds (distance) C4'-P energy: -94.928 bonds (distance) P-C4' energy: -75.617 flat angles C4'-P-C4' energy: -93.554 flat angles P-C4'-P energy: -63.285 tors. eta vs tors. theta energy: -136.579 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1736.160552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.160552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.960552 (E_RNA) where: Base-Base interactions energy: -994.998 where: short stacking energy: -393.035 Base-Backbone interact. energy: 0.485 local terms energy: -419.447108 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -74.421 flat angles C4'-P-C4' energy: -89.389 flat angles P-C4'-P energy: -67.508 tors. eta vs tors. theta energy: -117.073 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: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1672.090623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.090623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.290623 (E_RNA) where: Base-Base interactions energy: -977.359 where: short stacking energy: -392.098 Base-Backbone interact. energy: 1.053 local terms energy: -396.985091 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -79.463 flat angles C4'-P-C4' energy: -74.802 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -122.332 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: 180 Temperature: 1.200000 Total energy: -1559.789653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.789653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.789653 (E_RNA) where: Base-Base interactions energy: -847.995 where: short stacking energy: -355.977 Base-Backbone interact. energy: -1.721 local terms energy: -395.073521 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -68.006 flat angles C4'-P-C4' energy: -84.088 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -112.688 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1530.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.490973 (E_RNA) where: Base-Base interactions energy: -858.778 where: short stacking energy: -326.959 Base-Backbone interact. energy: 5.897 local terms energy: -367.610137 where: bonds (distance) C4'-P energy: -82.923 bonds (distance) P-C4' energy: -63.522 flat angles C4'-P-C4' energy: -80.300 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -96.232 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: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1474.024699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.224699 (E_RNA) where: Base-Base interactions energy: -785.627 where: short stacking energy: -321.614 Base-Backbone interact. energy: 0.813 local terms energy: -390.410350 where: bonds (distance) C4'-P energy: -77.071 bonds (distance) P-C4' energy: -88.941 flat angles C4'-P-C4' energy: -77.985 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -97.125 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1187.679907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.679907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.079907 (E_RNA) where: Base-Base interactions energy: -632.341 where: short stacking energy: -252.720 Base-Backbone interact. energy: -0.612 local terms energy: -335.126668 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -87.950 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -59.777 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1945.915451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.915451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.915451 (E_RNA) where: Base-Base interactions energy: -1132.262 where: short stacking energy: -456.996 Base-Backbone interact. energy: -2.752 local terms energy: -486.901594 where: bonds (distance) C4'-P energy: -85.337 bonds (distance) P-C4' energy: -76.625 flat angles C4'-P-C4' energy: -103.012 flat angles P-C4'-P energy: -69.549 tors. eta vs tors. theta energy: -152.378 Dist. restrs. and SS energy: -324.000 (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: 181 Temperature: 0.950000 Total energy: -1931.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.809097 (E_RNA) where: Base-Base interactions energy: -1117.420 where: short stacking energy: -471.076 Base-Backbone interact. energy: 0.079 local terms energy: -493.467884 where: bonds (distance) C4'-P energy: -81.712 bonds (distance) P-C4' energy: -80.379 flat angles C4'-P-C4' energy: -101.303 flat angles P-C4'-P energy: -75.068 tors. eta vs tors. theta energy: -155.007 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1866.278766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.278766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.278766 (E_RNA) where: Base-Base interactions energy: -1070.731 where: short stacking energy: -440.822 Base-Backbone interact. energy: -1.314 local terms energy: -470.234639 where: bonds (distance) C4'-P energy: -80.264 bonds (distance) P-C4' energy: -85.147 flat angles C4'-P-C4' energy: -98.674 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -141.427 Dist. restrs. and SS energy: -324.000 (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: 181 Temperature: 1.050000 Total energy: -1826.284363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.284363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.484363 (E_RNA) where: Base-Base interactions energy: -1037.958 where: short stacking energy: -425.894 Base-Backbone interact. energy: 1.116 local terms energy: -463.642383 where: bonds (distance) C4'-P energy: -78.444 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -92.172 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -132.863 Dist. restrs. and SS energy: -325.800 (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: 181 Temperature: 1.100000 Total energy: -1739.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.775712 (E_RNA) where: Base-Base interactions energy: -1007.574 where: short stacking energy: -383.684 Base-Backbone interact. energy: 6.450 local terms energy: -432.651134 where: bonds (distance) C4'-P energy: -75.122 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -97.558 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -125.023 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1642.840319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.840319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.640319 (E_RNA) where: Base-Base interactions energy: -934.114 where: short stacking energy: -384.203 Base-Backbone interact. energy: -0.099 local terms energy: -404.427934 where: bonds (distance) C4'-P energy: -79.974 bonds (distance) P-C4' energy: -70.236 flat angles C4'-P-C4' energy: -93.181 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -119.243 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1603.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.053535 (E_RNA) where: Base-Base interactions energy: -895.203 where: short stacking energy: -361.870 Base-Backbone interact. energy: -0.249 local terms energy: -421.601551 where: bonds (distance) C4'-P energy: -75.171 bonds (distance) P-C4' energy: -79.359 flat angles C4'-P-C4' energy: -91.337 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -119.077 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: 181 Temperature: 1.250000 Total energy: -1498.807005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.807005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.607005 (E_RNA) where: Base-Base interactions energy: -802.545 where: short stacking energy: -310.733 Base-Backbone interact. energy: 0.690 local terms energy: -392.751790 where: bonds (distance) C4'-P energy: -81.933 bonds (distance) P-C4' energy: -71.108 flat angles C4'-P-C4' energy: -85.067 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -100.993 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: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1464.741557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.741557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.541557 (E_RNA) where: Base-Base interactions energy: -814.191 where: short stacking energy: -309.922 Base-Backbone interact. energy: -0.352 local terms energy: -372.998555 where: bonds (distance) C4'-P energy: -76.112 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -85.185 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -90.764 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: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1199.094353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.094353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.094353 (E_RNA) where: Base-Base interactions energy: -639.834 where: short stacking energy: -241.407 Base-Backbone interact. energy: 0.541 local terms energy: -334.801877 where: bonds (distance) C4'-P energy: -72.287 bonds (distance) P-C4' energy: -69.491 flat angles C4'-P-C4' energy: -82.993 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -61.826 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: 182 Temperature: 0.900000 Total energy: -1965.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.834510 (E_RNA) where: Base-Base interactions energy: -1132.319 where: short stacking energy: -464.846 Base-Backbone interact. energy: 0.649 local terms energy: -520.164845 where: bonds (distance) C4'-P energy: -95.964 bonds (distance) P-C4' energy: -87.218 flat angles C4'-P-C4' energy: -108.321 flat angles P-C4'-P energy: -72.804 tors. eta vs tors. theta energy: -155.858 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1903.429920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.429920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.429920 (E_RNA) where: Base-Base interactions energy: -1092.284 where: short stacking energy: -446.645 Base-Backbone interact. energy: 4.847 local terms energy: -491.992806 where: bonds (distance) C4'-P energy: -87.063 bonds (distance) P-C4' energy: -89.213 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -142.822 Dist. restrs. and SS energy: -324.000 (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: 182 Temperature: 1.000000 Total energy: -1879.964177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.964177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.364177 (E_RNA) where: Base-Base interactions energy: -1104.114 where: short stacking energy: -451.590 Base-Backbone interact. energy: -2.506 local terms energy: -463.744034 where: bonds (distance) C4'-P energy: -83.731 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -149.439 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1823.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.021896 (E_RNA) where: Base-Base interactions energy: -1037.549 where: short stacking energy: -427.368 Base-Backbone interact. energy: -1.863 local terms energy: -463.609947 where: bonds (distance) C4'-P energy: -85.125 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -101.038 flat angles P-C4'-P energy: -60.800 tors. eta vs tors. theta energy: -138.936 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1744.700483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.700483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.300483 (E_RNA) where: Base-Base interactions energy: -994.986 where: short stacking energy: -395.865 Base-Backbone interact. energy: -0.945 local terms energy: -437.369130 where: bonds (distance) C4'-P energy: -78.677 bonds (distance) P-C4' energy: -79.838 flat angles C4'-P-C4' energy: -96.622 flat angles P-C4'-P energy: -60.688 tors. eta vs tors. theta energy: -121.543 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1629.217233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.217233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.417233 (E_RNA) where: Base-Base interactions energy: -933.947 where: short stacking energy: -351.041 Base-Backbone interact. energy: 2.042 local terms energy: -398.512547 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -115.169 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: 182 Temperature: 1.200000 Total energy: -1591.054353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.054353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.854353 (E_RNA) where: Base-Base interactions energy: -886.842 where: short stacking energy: -354.944 Base-Backbone interact. energy: 1.250 local terms energy: -401.262092 where: bonds (distance) C4'-P energy: -84.287 bonds (distance) P-C4' energy: -65.044 flat angles C4'-P-C4' energy: -93.577 flat angles P-C4'-P energy: -50.278 tors. eta vs tors. theta energy: -108.076 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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1540.085718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.085718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.685718 (E_RNA) where: Base-Base interactions energy: -857.280 where: short stacking energy: -335.057 Base-Backbone interact. energy: -0.115 local terms energy: -398.290035 where: bonds (distance) C4'-P energy: -87.287 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -94.987 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -104.132 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: 182 Temperature: 1.300000 Total energy: -1449.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.535565 (E_RNA) where: Base-Base interactions energy: -801.997 where: short stacking energy: -320.480 Base-Backbone interact. energy: -2.571 local terms energy: -343.967836 where: bonds (distance) C4'-P energy: -80.265 bonds (distance) P-C4' energy: -68.050 flat angles C4'-P-C4' energy: -78.063 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -88.814 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1218.593494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.593494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.993494 (E_RNA) where: Base-Base interactions energy: -643.941 where: short stacking energy: -240.597 Base-Backbone interact. energy: -0.452 local terms energy: -345.600641 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -72.139 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -60.165 tors. eta vs tors. theta energy: -77.660 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: 183 Temperature: 0.900000 Total energy: -1967.603747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.603747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.003747 (E_RNA) where: Base-Base interactions energy: -1140.411 where: short stacking energy: -485.473 Base-Backbone interact. energy: 0.487 local terms energy: -509.079542 where: bonds (distance) C4'-P energy: -92.196 bonds (distance) P-C4' energy: -85.591 flat angles C4'-P-C4' energy: -100.210 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -154.246 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: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1904.074566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.074566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.074566 (E_RNA) where: Base-Base interactions energy: -1111.395 where: short stacking energy: -463.729 Base-Backbone interact. energy: -0.388 local terms energy: -477.291526 where: bonds (distance) C4'-P energy: -81.522 bonds (distance) P-C4' energy: -85.884 flat angles C4'-P-C4' energy: -97.678 flat angles P-C4'-P energy: -63.017 tors. eta vs tors. theta energy: -149.190 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: 183 Temperature: 1.000000 Total energy: -1858.210670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.210670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.410670 (E_RNA) where: Base-Base interactions energy: -1072.228 where: short stacking energy: -433.109 Base-Backbone interact. energy: -0.379 local terms energy: -468.804263 where: bonds (distance) C4'-P energy: -79.589 bonds (distance) P-C4' energy: -82.233 flat angles C4'-P-C4' energy: -95.683 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -147.619 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1835.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.704224 (E_RNA) where: Base-Base interactions energy: -1041.210 where: short stacking energy: -429.101 Base-Backbone interact. energy: 4.015 local terms energy: -486.509569 where: bonds (distance) C4'-P energy: -86.021 bonds (distance) P-C4' energy: -88.821 flat angles C4'-P-C4' energy: -103.644 flat angles P-C4'-P energy: -66.047 tors. eta vs tors. theta energy: -141.977 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1751.266905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.266905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.866905 (E_RNA) where: Base-Base interactions energy: -1013.044 where: short stacking energy: -397.920 Base-Backbone interact. energy: 0.177 local terms energy: -445.000031 where: bonds (distance) C4'-P energy: -74.171 bonds (distance) P-C4' energy: -71.751 flat angles C4'-P-C4' energy: -104.008 flat angles P-C4'-P energy: -65.759 tors. eta vs tors. theta energy: -129.310 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1651.099553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.099553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.499553 (E_RNA) where: Base-Base interactions energy: -924.723 where: short stacking energy: -360.423 Base-Backbone interact. energy: 0.369 local terms energy: -426.145355 where: bonds (distance) C4'-P energy: -81.048 bonds (distance) P-C4' energy: -81.191 flat angles C4'-P-C4' energy: -92.591 flat angles P-C4'-P energy: -51.609 tors. eta vs tors. theta energy: -119.707 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1591.961210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.961210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.761210 (E_RNA) where: Base-Base interactions energy: -886.477 where: short stacking energy: -357.902 Base-Backbone interact. energy: -0.599 local terms energy: -400.685671 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -78.100 flat angles C4'-P-C4' energy: -86.985 flat angles P-C4'-P energy: -60.109 tors. eta vs tors. theta energy: -112.555 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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1588.658765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.658765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.858765 (E_RNA) where: Base-Base interactions energy: -871.670 where: short stacking energy: -370.995 Base-Backbone interact. energy: 0.663 local terms energy: -427.851532 where: bonds (distance) C4'-P energy: -82.325 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -101.075 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -123.267 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1478.603106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.603106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.603106 (E_RNA) where: Base-Base interactions energy: -835.180 where: short stacking energy: -319.415 Base-Backbone interact. energy: -2.009 local terms energy: -344.413913 where: bonds (distance) C4'-P energy: -64.849 bonds (distance) P-C4' energy: -70.832 flat angles C4'-P-C4' energy: -81.453 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -92.477 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1223.285178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.285178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.285178 (E_RNA) where: Base-Base interactions energy: -649.655 where: short stacking energy: -258.905 Base-Backbone interact. energy: 3.173 local terms energy: -351.803385 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -67.852 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -71.517 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: 184 Temperature: 0.900000 Total energy: -1973.797828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.797828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.797828 (E_RNA) where: Base-Base interactions energy: -1123.797 where: short stacking energy: -472.771 Base-Backbone interact. energy: 1.234 local terms energy: -536.234081 where: bonds (distance) C4'-P energy: -97.057 bonds (distance) P-C4' energy: -95.535 flat angles C4'-P-C4' energy: -109.080 flat angles P-C4'-P energy: -75.605 tors. eta vs tors. theta energy: -158.957 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1901.949639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.949639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.749639 (E_RNA) where: Base-Base interactions energy: -1079.978 where: short stacking energy: -456.964 Base-Backbone interact. energy: -0.978 local terms energy: -489.794188 where: bonds (distance) C4'-P energy: -87.472 bonds (distance) P-C4' energy: -83.327 flat angles C4'-P-C4' energy: -100.763 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -150.340 Dist. restrs. and SS energy: -331.200 (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: 184 Temperature: 1.000000 Total energy: -1849.705082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.705082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.105082 (E_RNA) where: Base-Base interactions energy: -1058.002 where: short stacking energy: -442.819 Base-Backbone interact. energy: -1.874 local terms energy: -471.229436 where: bonds (distance) C4'-P energy: -74.095 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -102.169 flat angles P-C4'-P energy: -60.498 tors. eta vs tors. theta energy: -145.288 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1829.603700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.603700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.403700 (E_RNA) where: Base-Base interactions energy: -1055.136 where: short stacking energy: -442.168 Base-Backbone interact. energy: -0.500 local terms energy: -460.767679 where: bonds (distance) C4'-P energy: -82.442 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -106.684 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -144.891 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1733.546301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.546301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.146301 (E_RNA) where: Base-Base interactions energy: -967.227 where: short stacking energy: -389.815 Base-Backbone interact. energy: -2.477 local terms energy: -443.441562 where: bonds (distance) C4'-P energy: -91.869 bonds (distance) P-C4' energy: -78.359 flat angles C4'-P-C4' energy: -96.483 flat angles P-C4'-P energy: -53.105 tors. eta vs tors. theta energy: -123.625 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: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1643.117823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.117823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.917823 (E_RNA) where: Base-Base interactions energy: -918.761 where: short stacking energy: -362.666 Base-Backbone interact. energy: 0.607 local terms energy: -429.763297 where: bonds (distance) C4'-P energy: -83.448 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -95.577 flat angles P-C4'-P energy: -61.640 tors. eta vs tors. theta energy: -116.750 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: 184 Temperature: 1.200000 Total energy: -1594.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.164923 (E_RNA) where: Base-Base interactions energy: -874.586 where: short stacking energy: -347.291 Base-Backbone interact. energy: -1.104 local terms energy: -425.474843 where: bonds (distance) C4'-P energy: -83.083 bonds (distance) P-C4' energy: -81.607 flat angles C4'-P-C4' energy: -91.893 flat angles P-C4'-P energy: -57.402 tors. eta vs tors. theta energy: -111.490 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: 184 Temperature: 1.250000 Total energy: -1554.637186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.637186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.037186 (E_RNA) where: Base-Base interactions energy: -852.285 where: short stacking energy: -360.464 Base-Backbone interact. energy: 3.763 local terms energy: -387.516090 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -62.253 flat angles C4'-P-C4' energy: -89.133 flat angles P-C4'-P energy: -53.266 tors. eta vs tors. theta energy: -116.903 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1467.376739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.376739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.976739 (E_RNA) where: Base-Base interactions energy: -794.858 where: short stacking energy: -320.788 Base-Backbone interact. energy: 3.841 local terms energy: -382.958909 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -69.449 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -59.091 tors. eta vs tors. theta energy: -94.592 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1183.453354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.453354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.253354 (E_RNA) where: Base-Base interactions energy: -639.232 where: short stacking energy: -280.204 Base-Backbone interact. energy: 6.147 local terms energy: -318.168576 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -74.943 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -63.145 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1972.660545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.660545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.260545 (E_RNA) where: Base-Base interactions energy: -1126.470 where: short stacking energy: -494.423 Base-Backbone interact. energy: -1.536 local terms energy: -533.255098 where: bonds (distance) C4'-P energy: -95.269 bonds (distance) P-C4' energy: -95.868 flat angles C4'-P-C4' energy: -114.793 flat angles P-C4'-P energy: -66.713 tors. eta vs tors. theta energy: -160.611 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1896.832460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.832460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.432460 (E_RNA) where: Base-Base interactions energy: -1074.097 where: short stacking energy: -463.178 Base-Backbone interact. energy: -0.125 local terms energy: -493.209988 where: bonds (distance) C4'-P energy: -98.441 bonds (distance) P-C4' energy: -77.660 flat angles C4'-P-C4' energy: -97.879 flat angles P-C4'-P energy: -72.777 tors. eta vs tors. theta energy: -146.452 Dist. restrs. and SS energy: -329.400 (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: 185 Temperature: 1.000000 Total energy: -1881.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.828085 (E_RNA) where: Base-Base interactions energy: -1105.158 where: short stacking energy: -447.303 Base-Backbone interact. energy: 4.401 local terms energy: -455.070713 where: bonds (distance) C4'-P energy: -76.362 bonds (distance) P-C4' energy: -76.005 flat angles C4'-P-C4' energy: -97.587 flat angles P-C4'-P energy: -65.218 tors. eta vs tors. theta energy: -139.898 Dist. restrs. and SS energy: -325.800 (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: 185 Temperature: 1.050000 Total energy: -1875.949400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.949400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.949400 (E_RNA) where: Base-Base interactions energy: -1093.636 where: short stacking energy: -459.136 Base-Backbone interact. energy: -1.057 local terms energy: -457.257061 where: bonds (distance) C4'-P energy: -79.300 bonds (distance) P-C4' energy: -76.933 flat angles C4'-P-C4' energy: -93.633 flat angles P-C4'-P energy: -56.642 tors. eta vs tors. theta energy: -150.749 Dist. restrs. and SS energy: -324.000 (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: 185 Temperature: 1.100000 Total energy: -1725.269933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.269933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.069933 (E_RNA) where: Base-Base interactions energy: -989.169 where: short stacking energy: -399.046 Base-Backbone interact. energy: 1.102 local terms energy: -424.002010 where: bonds (distance) C4'-P energy: -89.243 bonds (distance) P-C4' energy: -74.483 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -54.496 tors. eta vs tors. theta energy: -121.772 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1662.324815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.324815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.524815 (E_RNA) where: Base-Base interactions energy: -915.622 where: short stacking energy: -378.017 Base-Backbone interact. energy: -0.638 local terms energy: -438.265041 where: bonds (distance) C4'-P energy: -75.054 bonds (distance) P-C4' energy: -86.128 flat angles C4'-P-C4' energy: -89.589 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -127.258 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1626.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.108165 (E_RNA) where: Base-Base interactions energy: -920.884 where: short stacking energy: -362.741 Base-Backbone interact. energy: 1.247 local terms energy: -395.471286 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -78.241 flat angles C4'-P-C4' energy: -80.217 flat angles P-C4'-P energy: -53.407 tors. eta vs tors. theta energy: -110.844 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1586.851198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.851198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.051198 (E_RNA) where: Base-Base interactions energy: -875.137 where: short stacking energy: -369.046 Base-Backbone interact. energy: 1.007 local terms energy: -404.921167 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -56.826 tors. eta vs tors. theta energy: -115.010 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1446.606367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.606367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.806367 (E_RNA) where: Base-Base interactions energy: -839.421 where: short stacking energy: -324.377 Base-Backbone interact. energy: 4.568 local terms energy: -330.953386 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -77.614 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -84.074 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1185.641142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.641142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.441142 (E_RNA) where: Base-Base interactions energy: -630.221 where: short stacking energy: -258.517 Base-Backbone interact. energy: -1.874 local terms energy: -312.346358 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -87.926 flat angles C4'-P-C4' energy: -78.484 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -58.926 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: 186 Temperature: 0.900000 Total energy: -1958.765765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.765765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.965765 (E_RNA) where: Base-Base interactions energy: -1143.410 where: short stacking energy: -454.850 Base-Backbone interact. energy: 0.063 local terms energy: -489.618100 where: bonds (distance) C4'-P energy: -100.040 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -91.744 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -151.375 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1902.749010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.749010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.549010 (E_RNA) where: Base-Base interactions energy: -1096.169 where: short stacking energy: -445.947 Base-Backbone interact. energy: -1.565 local terms energy: -491.815150 where: bonds (distance) C4'-P energy: -82.132 bonds (distance) P-C4' energy: -81.618 flat angles C4'-P-C4' energy: -101.828 flat angles P-C4'-P energy: -71.613 tors. eta vs tors. theta energy: -154.625 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1875.424237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.424237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.424237 (E_RNA) where: Base-Base interactions energy: -1087.947 where: short stacking energy: -446.442 Base-Backbone interact. energy: -2.787 local terms energy: -469.689472 where: bonds (distance) C4'-P energy: -76.599 bonds (distance) P-C4' energy: -84.209 flat angles C4'-P-C4' energy: -104.720 flat angles P-C4'-P energy: -56.506 tors. eta vs tors. theta energy: -147.655 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1861.943189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.943189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.343189 (E_RNA) where: Base-Base interactions energy: -1073.933 where: short stacking energy: -460.187 Base-Backbone interact. energy: -1.216 local terms energy: -468.194083 where: bonds (distance) C4'-P energy: -85.084 bonds (distance) P-C4' energy: -71.811 flat angles C4'-P-C4' energy: -100.930 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -150.819 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1695.158722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.758722 (E_RNA) where: Base-Base interactions energy: -962.025 where: short stacking energy: -377.563 Base-Backbone interact. energy: -1.880 local terms energy: -419.853594 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -78.712 flat angles C4'-P-C4' energy: -86.407 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -126.273 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: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1629.834378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.834378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.834378 (E_RNA) where: Base-Base interactions energy: -915.089 where: short stacking energy: -363.955 Base-Backbone interact. energy: -2.715 local terms energy: -406.030063 where: bonds (distance) C4'-P energy: -77.896 bonds (distance) P-C4' energy: -69.583 flat angles C4'-P-C4' energy: -83.489 flat angles P-C4'-P energy: -47.163 tors. eta vs tors. theta energy: -127.899 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: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1647.774779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.774779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.574779 (E_RNA) where: Base-Base interactions energy: -935.767 where: short stacking energy: -379.552 Base-Backbone interact. energy: 1.240 local terms energy: -409.047852 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -76.268 flat angles C4'-P-C4' energy: -94.724 flat angles P-C4'-P energy: -61.131 tors. eta vs tors. theta energy: -120.183 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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1595.484700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.484700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.684700 (E_RNA) where: Base-Base interactions energy: -931.650 where: short stacking energy: -342.546 Base-Backbone interact. energy: 5.229 local terms energy: -361.263662 where: bonds (distance) C4'-P energy: -76.590 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -104.233 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1420.496945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.496945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.096945 (E_RNA) where: Base-Base interactions energy: -781.572 where: short stacking energy: -302.251 Base-Backbone interact. energy: -2.048 local terms energy: -352.477676 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -74.755 flat angles C4'-P-C4' energy: -82.826 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -83.031 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1159.572111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.572111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.772111 (E_RNA) where: Base-Base interactions energy: -600.568 where: short stacking energy: -248.014 Base-Backbone interact. energy: 3.142 local terms energy: -326.346411 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -79.270 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -63.748 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: 187 Temperature: 0.900000 Total energy: -1971.800179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.800179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.000179 (E_RNA) where: Base-Base interactions energy: -1141.458 where: short stacking energy: -462.154 Base-Backbone interact. energy: -1.571 local terms energy: -520.971864 where: bonds (distance) C4'-P energy: -93.221 bonds (distance) P-C4' energy: -98.541 flat angles C4'-P-C4' energy: -108.186 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -147.350 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1904.902966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.502966 (E_RNA) where: Base-Base interactions energy: -1096.616 where: short stacking energy: -449.084 Base-Backbone interact. energy: 2.396 local terms energy: -481.283070 where: bonds (distance) C4'-P energy: -79.823 bonds (distance) P-C4' energy: -84.790 flat angles C4'-P-C4' energy: -108.949 flat angles P-C4'-P energy: -62.357 tors. eta vs tors. theta energy: -145.364 Dist. restrs. and SS energy: -329.400 (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: 187 Temperature: 1.000000 Total energy: -1853.966328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.966328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.966328 (E_RNA) where: Base-Base interactions energy: -1038.708 where: short stacking energy: -437.118 Base-Backbone interact. energy: 0.576 local terms energy: -500.834568 where: bonds (distance) C4'-P energy: -98.299 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -102.244 flat angles P-C4'-P energy: -74.649 tors. eta vs tors. theta energy: -140.269 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1851.908462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.908462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.308462 (E_RNA) where: Base-Base interactions energy: -1057.289 where: short stacking energy: -451.340 Base-Backbone interact. energy: -1.205 local terms energy: -474.814369 where: bonds (distance) C4'-P energy: -80.635 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -104.819 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -139.666 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: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1732.646310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.646310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.246310 (E_RNA) where: Base-Base interactions energy: -997.881 where: short stacking energy: -389.007 Base-Backbone interact. energy: -0.350 local terms energy: -432.015499 where: bonds (distance) C4'-P energy: -67.643 bonds (distance) P-C4' energy: -83.789 flat angles C4'-P-C4' energy: -95.199 flat angles P-C4'-P energy: -63.639 tors. eta vs tors. theta energy: -121.746 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1661.803910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.803910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.803910 (E_RNA) where: Base-Base interactions energy: -931.289 where: short stacking energy: -376.512 Base-Backbone interact. energy: -0.507 local terms energy: -424.007651 where: bonds (distance) C4'-P energy: -76.851 bonds (distance) P-C4' energy: -76.669 flat angles C4'-P-C4' energy: -90.686 flat angles P-C4'-P energy: -63.782 tors. eta vs tors. theta energy: -116.020 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: 187 Temperature: 1.200000 Total energy: -1588.760818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.760818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.360818 (E_RNA) where: Base-Base interactions energy: -902.181 where: short stacking energy: -352.703 Base-Backbone interact. energy: 0.471 local terms energy: -384.650880 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -84.328 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -112.312 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1621.317478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.317478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.317478 (E_RNA) where: Base-Base interactions energy: -938.694 where: short stacking energy: -354.139 Base-Backbone interact. energy: 1.419 local terms energy: -387.042111 where: bonds (distance) C4'-P energy: -73.231 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -82.293 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -118.654 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1351.111409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.111409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.511409 (E_RNA) where: Base-Base interactions energy: -737.390 where: short stacking energy: -258.749 Base-Backbone interact. energy: -2.350 local terms energy: -319.771876 where: bonds (distance) C4'-P energy: -67.870 bonds (distance) P-C4' energy: -64.612 flat angles C4'-P-C4' energy: -76.400 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -66.618 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: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1150.087561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.087561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.087561 (E_RNA) where: Base-Base interactions energy: -617.103 where: short stacking energy: -236.650 Base-Backbone interact. energy: 1.595 local terms energy: -309.580037 where: bonds (distance) C4'-P energy: -70.597 bonds (distance) P-C4' energy: -72.048 flat angles C4'-P-C4' energy: -73.213 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -58.062 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: 188 Temperature: 0.900000 Total energy: -1963.512199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.512199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.112199 (E_RNA) where: Base-Base interactions energy: -1134.064 where: short stacking energy: -453.526 Base-Backbone interact. energy: -1.880 local terms energy: -507.168293 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -93.818 flat angles C4'-P-C4' energy: -105.920 flat angles P-C4'-P energy: -76.676 tors. eta vs tors. theta energy: -146.072 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1891.745561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.745561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.345561 (E_RNA) where: Base-Base interactions energy: -1092.826 where: short stacking energy: -432.021 Base-Backbone interact. energy: -2.501 local terms energy: -476.019123 where: bonds (distance) C4'-P energy: -72.849 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -108.626 flat angles P-C4'-P energy: -64.791 tors. eta vs tors. theta energy: -135.169 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: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1860.697153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.697153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.497153 (E_RNA) where: Base-Base interactions energy: -1084.677 where: short stacking energy: -437.287 Base-Backbone interact. energy: -0.686 local terms energy: -453.134682 where: bonds (distance) C4'-P energy: -75.229 bonds (distance) P-C4' energy: -91.331 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -55.246 tors. eta vs tors. theta energy: -140.084 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: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1847.240274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.240274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.240274 (E_RNA) where: Base-Base interactions energy: -1060.854 where: short stacking energy: -427.905 Base-Backbone interact. energy: -1.836 local terms energy: -469.549846 where: bonds (distance) C4'-P energy: -79.291 bonds (distance) P-C4' energy: -78.220 flat angles C4'-P-C4' energy: -103.603 flat angles P-C4'-P energy: -66.802 tors. eta vs tors. theta energy: -141.633 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1729.324373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.324373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.524373 (E_RNA) where: Base-Base interactions energy: -971.136 where: short stacking energy: -420.463 Base-Backbone interact. energy: -0.270 local terms energy: -450.118418 where: bonds (distance) C4'-P energy: -82.648 bonds (distance) P-C4' energy: -78.559 flat angles C4'-P-C4' energy: -95.359 flat angles P-C4'-P energy: -60.948 tors. eta vs tors. theta energy: -132.605 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: 188 Temperature: 1.150000 Total energy: -1648.356193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.356193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.356193 (E_RNA) where: Base-Base interactions energy: -918.952 where: short stacking energy: -372.446 Base-Backbone interact. energy: 2.083 local terms energy: -416.487639 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -76.701 flat angles C4'-P-C4' energy: -90.147 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -113.379 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1656.883536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.883536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.283536 (E_RNA) where: Base-Base interactions energy: -940.872 where: short stacking energy: -361.294 Base-Backbone interact. energy: -0.809 local terms energy: -396.603136 where: bonds (distance) C4'-P energy: -76.934 bonds (distance) P-C4' energy: -71.083 flat angles C4'-P-C4' energy: -86.750 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -117.307 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1530.848750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.848750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.648750 (E_RNA) where: Base-Base interactions energy: -849.591 where: short stacking energy: -333.526 Base-Backbone interact. energy: -1.504 local terms energy: -384.553841 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -73.948 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -109.636 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: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1349.680908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.680908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.280908 (E_RNA) where: Base-Base interactions energy: -761.060 where: short stacking energy: -292.063 Base-Backbone interact. energy: 0.245 local terms energy: -313.466014 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -76.080 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -64.835 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1122.005724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.005724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.405724 (E_RNA) where: Base-Base interactions energy: -586.461 where: short stacking energy: -228.559 Base-Backbone interact. energy: -1.930 local terms energy: -332.014064 where: bonds (distance) C4'-P energy: -80.374 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -81.059 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -50.011 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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1949.804049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.804049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.604049 (E_RNA) where: Base-Base interactions energy: -1140.255 where: short stacking energy: -482.203 Base-Backbone interact. energy: -1.552 local terms energy: -503.797012 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -92.911 flat angles C4'-P-C4' energy: -99.204 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -157.509 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1886.271258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.271258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.471258 (E_RNA) where: Base-Base interactions energy: -1092.519 where: short stacking energy: -445.624 Base-Backbone interact. energy: 6.058 local terms energy: -474.010828 where: bonds (distance) C4'-P energy: -87.698 bonds (distance) P-C4' energy: -80.372 flat angles C4'-P-C4' energy: -102.384 flat angles P-C4'-P energy: -59.161 tors. eta vs tors. theta energy: -144.395 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1877.240759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.240759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.840759 (E_RNA) where: Base-Base interactions energy: -1087.088 where: short stacking energy: -444.749 Base-Backbone interact. energy: -3.480 local terms energy: -466.272247 where: bonds (distance) C4'-P energy: -83.146 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -92.914 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -143.486 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: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1861.004106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.004106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.804106 (E_RNA) where: Base-Base interactions energy: -1054.212 where: short stacking energy: -455.861 Base-Backbone interact. energy: -2.431 local terms energy: -482.160884 where: bonds (distance) C4'-P energy: -88.836 bonds (distance) P-C4' energy: -73.494 flat angles C4'-P-C4' energy: -99.833 flat angles P-C4'-P energy: -68.289 tors. eta vs tors. theta energy: -151.708 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: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1719.969705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.969705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.569705 (E_RNA) where: Base-Base interactions energy: -990.221 where: short stacking energy: -410.749 Base-Backbone interact. energy: -1.547 local terms energy: -425.802558 where: bonds (distance) C4'-P energy: -69.817 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -92.415 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -120.962 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1669.042569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.042569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.842569 (E_RNA) where: Base-Base interactions energy: -918.046 where: short stacking energy: -382.395 Base-Backbone interact. energy: 5.882 local terms energy: -452.678583 where: bonds (distance) C4'-P energy: -91.724 bonds (distance) P-C4' energy: -81.173 flat angles C4'-P-C4' energy: -85.568 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -122.099 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1625.260670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.260670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.860670 (E_RNA) where: Base-Base interactions energy: -922.023 where: short stacking energy: -366.341 Base-Backbone interact. energy: -1.963 local terms energy: -416.875007 where: bonds (distance) C4'-P energy: -86.277 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -81.582 flat angles P-C4'-P energy: -52.370 tors. eta vs tors. theta energy: -115.643 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: 189 Temperature: 1.250000 Total energy: -1517.068976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.068976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.468976 (E_RNA) where: Base-Base interactions energy: -850.649 where: short stacking energy: -332.756 Base-Backbone interact. energy: -0.517 local terms energy: -365.302702 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -79.789 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -51.062 tors. eta vs tors. theta energy: -98.342 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1389.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.049310 (E_RNA) where: Base-Base interactions energy: -769.314 where: short stacking energy: -296.409 Base-Backbone interact. energy: -0.596 local terms energy: -340.139605 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -81.657 flat angles P-C4'-P energy: -49.014 tors. eta vs tors. theta energy: -76.157 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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1200.480925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.480925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.280925 (E_RNA) where: Base-Base interactions energy: -652.074 where: short stacking energy: -262.600 Base-Backbone interact. energy: -0.580 local terms energy: -315.626289 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -76.708 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -80.220 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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1937.410457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.410457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.210457 (E_RNA) where: Base-Base interactions energy: -1101.729 where: short stacking energy: -447.257 Base-Backbone interact. energy: -2.461 local terms energy: -502.020622 where: bonds (distance) C4'-P energy: -90.591 bonds (distance) P-C4' energy: -102.594 flat angles C4'-P-C4' energy: -97.220 flat angles P-C4'-P energy: -65.411 tors. eta vs tors. theta energy: -146.204 Dist. restrs. and SS energy: -331.200 (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: 190 Temperature: 0.950000 Total energy: -1924.962022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.962022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.762022 (E_RNA) where: Base-Base interactions energy: -1104.560 where: short stacking energy: -465.553 Base-Backbone interact. energy: 1.149 local terms energy: -499.350709 where: bonds (distance) C4'-P energy: -90.367 bonds (distance) P-C4' energy: -77.858 flat angles C4'-P-C4' energy: -101.830 flat angles P-C4'-P energy: -80.491 tors. eta vs tors. theta energy: -148.805 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: 190 Temperature: 1.000000 Total energy: -1859.690536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.690536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.690536 (E_RNA) where: Base-Base interactions energy: -1069.675 where: short stacking energy: -452.223 Base-Backbone interact. energy: -2.044 local terms energy: -472.971579 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -90.147 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -154.333 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1821.809502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.809502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.209502 (E_RNA) where: Base-Base interactions energy: -1057.889 where: short stacking energy: -400.242 Base-Backbone interact. energy: -1.655 local terms energy: -461.665466 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -92.022 flat angles C4'-P-C4' energy: -105.335 flat angles P-C4'-P energy: -62.848 tors. eta vs tors. theta energy: -126.632 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: 190 Temperature: 1.100000 Total energy: -1698.317981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.317981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.717981 (E_RNA) where: Base-Base interactions energy: -952.811 where: short stacking energy: -392.553 Base-Backbone interact. energy: 1.106 local terms energy: -446.013123 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -76.019 flat angles C4'-P-C4' energy: -97.109 flat angles P-C4'-P energy: -63.791 tors. eta vs tors. theta energy: -128.354 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: 190 Temperature: 1.150000 Total energy: -1669.622878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.622878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.622878 (E_RNA) where: Base-Base interactions energy: -958.091 where: short stacking energy: -385.505 Base-Backbone interact. energy: -1.508 local terms energy: -404.023968 where: bonds (distance) C4'-P energy: -75.039 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -114.382 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: 190 Temperature: 1.200000 Total energy: -1594.832268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.832268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.632268 (E_RNA) where: Base-Base interactions energy: -878.281 where: short stacking energy: -351.709 Base-Backbone interact. energy: 1.439 local terms energy: -413.791107 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -91.588 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -61.723 tors. eta vs tors. theta energy: -113.513 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1558.205437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.205437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.605437 (E_RNA) where: Base-Base interactions energy: -868.480 where: short stacking energy: -353.523 Base-Backbone interact. energy: 0.774 local terms energy: -389.899726 where: bonds (distance) C4'-P energy: -81.747 bonds (distance) P-C4' energy: -72.245 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -56.743 tors. eta vs tors. theta energy: -104.777 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1400.265450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.265450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.465450 (E_RNA) where: Base-Base interactions energy: -748.481 where: short stacking energy: -283.704 Base-Backbone interact. energy: 0.980 local terms energy: -371.964491 where: bonds (distance) C4'-P energy: -75.345 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -56.636 tors. eta vs tors. theta energy: -76.823 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1263.445210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.445210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.645210 (E_RNA) where: Base-Base interactions energy: -709.828 where: short stacking energy: -283.499 Base-Backbone interact. energy: 0.903 local terms energy: -327.719424 where: bonds (distance) C4'-P energy: -67.424 bonds (distance) P-C4' energy: -57.734 flat angles C4'-P-C4' energy: -72.644 flat angles P-C4'-P energy: -53.850 tors. eta vs tors. theta energy: -76.068 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1931.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.093041 (E_RNA) where: Base-Base interactions energy: -1105.221 where: short stacking energy: -455.088 Base-Backbone interact. energy: 2.651 local terms energy: -492.523341 where: bonds (distance) C4'-P energy: -83.885 bonds (distance) P-C4' energy: -84.398 flat angles C4'-P-C4' energy: -103.444 flat angles P-C4'-P energy: -73.878 tors. eta vs tors. theta energy: -146.919 Dist. restrs. and SS energy: -336.600 (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: 191 Temperature: 0.950000 Total energy: -1900.557305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.557305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.957305 (E_RNA) where: Base-Base interactions energy: -1109.250 where: short stacking energy: -453.839 Base-Backbone interact. energy: -2.150 local terms energy: -470.557157 where: bonds (distance) C4'-P energy: -77.487 bonds (distance) P-C4' energy: -94.449 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -59.244 tors. eta vs tors. theta energy: -147.838 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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1903.247264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.247264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.647264 (E_RNA) where: Base-Base interactions energy: -1089.272 where: short stacking energy: -452.986 Base-Backbone interact. energy: -1.847 local terms energy: -484.528536 where: bonds (distance) C4'-P energy: -80.844 bonds (distance) P-C4' energy: -88.471 flat angles C4'-P-C4' energy: -98.365 flat angles P-C4'-P energy: -67.490 tors. eta vs tors. theta energy: -149.358 Dist. restrs. and SS energy: -327.600 (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: 191 Temperature: 1.050000 Total energy: -1835.062922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.062922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.062922 (E_RNA) where: Base-Base interactions energy: -1051.508 where: short stacking energy: -418.963 Base-Backbone interact. energy: -0.864 local terms energy: -458.690780 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -83.904 flat angles C4'-P-C4' energy: -97.201 flat angles P-C4'-P energy: -68.038 tors. eta vs tors. theta energy: -137.831 Dist. restrs. and SS energy: -324.000 (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: 191 Temperature: 1.100000 Total energy: -1719.528905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.528905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.728905 (E_RNA) where: Base-Base interactions energy: -959.332 where: short stacking energy: -394.781 Base-Backbone interact. energy: -0.010 local terms energy: -452.387186 where: bonds (distance) C4'-P energy: -75.939 bonds (distance) P-C4' energy: -91.227 flat angles C4'-P-C4' energy: -84.761 flat angles P-C4'-P energy: -71.583 tors. eta vs tors. theta energy: -128.878 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: 191 Temperature: 1.150000 Total energy: -1671.967581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.967581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.967581 (E_RNA) where: Base-Base interactions energy: -939.646 where: short stacking energy: -384.755 Base-Backbone interact. energy: -0.738 local terms energy: -434.583405 where: bonds (distance) C4'-P energy: -91.425 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -89.311 flat angles P-C4'-P energy: -69.016 tors. eta vs tors. theta energy: -116.192 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1573.985706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.985706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.585706 (E_RNA) where: Base-Base interactions energy: -887.210 where: short stacking energy: -343.959 Base-Backbone interact. energy: -2.033 local terms energy: -382.342865 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -87.042 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -117.112 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1561.837691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.837691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.837691 (E_RNA) where: Base-Base interactions energy: -855.324 where: short stacking energy: -319.188 Base-Backbone interact. energy: -0.248 local terms energy: -400.265777 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -78.726 flat angles C4'-P-C4' energy: -94.957 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -102.073 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1403.264946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.264946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.464946 (E_RNA) where: Base-Base interactions energy: -773.962 where: short stacking energy: -283.141 Base-Backbone interact. energy: 2.984 local terms energy: -342.487048 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -50.706 tors. eta vs tors. theta energy: -71.832 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1160.826240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.826240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.826240 (E_RNA) where: Base-Base interactions energy: -611.642 where: short stacking energy: -237.554 Base-Backbone interact. energy: -0.889 local terms energy: -332.295690 where: bonds (distance) C4'-P energy: -77.678 bonds (distance) P-C4' energy: -74.150 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -52.387 tors. eta vs tors. theta energy: -64.639 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: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1937.820803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.820803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.620803 (E_RNA) where: Base-Base interactions energy: -1115.979 where: short stacking energy: -450.811 Base-Backbone interact. energy: 3.528 local terms energy: -503.168946 where: bonds (distance) C4'-P energy: -93.157 bonds (distance) P-C4' energy: -88.894 flat angles C4'-P-C4' energy: -102.502 flat angles P-C4'-P energy: -72.333 tors. eta vs tors. theta energy: -146.283 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: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1924.746996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.746996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.146996 (E_RNA) where: Base-Base interactions energy: -1123.489 where: short stacking energy: -464.534 Base-Backbone interact. energy: -1.499 local terms energy: -481.159288 where: bonds (distance) C4'-P energy: -90.803 bonds (distance) P-C4' energy: -82.112 flat angles C4'-P-C4' energy: -100.849 flat angles P-C4'-P energy: -65.845 tors. eta vs tors. theta energy: -141.550 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1904.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.036110 (E_RNA) where: Base-Base interactions energy: -1102.382 where: short stacking energy: -462.543 Base-Backbone interact. energy: 0.159 local terms energy: -486.813048 where: bonds (distance) C4'-P energy: -82.380 bonds (distance) P-C4' energy: -90.359 flat angles C4'-P-C4' energy: -98.242 flat angles P-C4'-P energy: -62.835 tors. eta vs tors. theta energy: -152.998 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1863.007358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.007358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.007358 (E_RNA) where: Base-Base interactions energy: -1078.751 where: short stacking energy: -437.087 Base-Backbone interact. energy: 0.782 local terms energy: -470.038029 where: bonds (distance) C4'-P energy: -86.926 bonds (distance) P-C4' energy: -87.863 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -65.018 tors. eta vs tors. theta energy: -140.681 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1723.051342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.051342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.051342 (E_RNA) where: Base-Base interactions energy: -985.824 where: short stacking energy: -388.541 Base-Backbone interact. energy: -3.150 local terms energy: -428.077365 where: bonds (distance) C4'-P energy: -75.319 bonds (distance) P-C4' energy: -72.636 flat angles C4'-P-C4' energy: -96.938 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -122.505 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1654.812121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.812121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.412121 (E_RNA) where: Base-Base interactions energy: -925.738 where: short stacking energy: -384.788 Base-Backbone interact. energy: -1.728 local terms energy: -397.945797 where: bonds (distance) C4'-P energy: -74.286 bonds (distance) P-C4' energy: -79.300 flat angles C4'-P-C4' energy: -74.662 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: -329.400 (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: 192 Temperature: 1.200000 Total energy: -1640.377137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.177137 (E_RNA) where: Base-Base interactions energy: -928.392 where: short stacking energy: -369.110 Base-Backbone interact. energy: 0.103 local terms energy: -407.888280 where: bonds (distance) C4'-P energy: -73.213 bonds (distance) P-C4' energy: -83.311 flat angles C4'-P-C4' energy: -89.793 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -113.547 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: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1568.982970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.982970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.582970 (E_RNA) where: Base-Base interactions energy: -869.492 where: short stacking energy: -342.956 Base-Backbone interact. energy: -0.712 local terms energy: -405.378161 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -76.757 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -111.336 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1448.444591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.444591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.044591 (E_RNA) where: Base-Base interactions energy: -787.998 where: short stacking energy: -297.493 Base-Backbone interact. energy: 1.915 local terms energy: -359.961552 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -91.494 flat angles P-C4'-P energy: -54.451 tors. eta vs tors. theta energy: -84.222 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1185.327494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.327494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.527494 (E_RNA) where: Base-Base interactions energy: -634.214 where: short stacking energy: -247.312 Base-Backbone interact. energy: -0.722 local terms energy: -323.591992 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -69.171 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -65.968 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1932.773698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.773698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.773698 (E_RNA) where: Base-Base interactions energy: -1120.662 where: short stacking energy: -462.128 Base-Backbone interact. energy: -4.009 local terms energy: -484.102307 where: bonds (distance) C4'-P energy: -79.796 bonds (distance) P-C4' energy: -78.686 flat angles C4'-P-C4' energy: -107.243 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -146.010 Dist. restrs. and SS energy: -324.000 (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: 193 Temperature: 0.950000 Total energy: -1908.322302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.322302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.322302 (E_RNA) where: Base-Base interactions energy: -1116.308 where: short stacking energy: -459.105 Base-Backbone interact. energy: -0.874 local terms energy: -476.140346 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -78.392 flat angles C4'-P-C4' energy: -100.619 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -149.552 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1923.019684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.019684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.219684 (E_RNA) where: Base-Base interactions energy: -1086.835 where: short stacking energy: -459.338 Base-Backbone interact. energy: -2.159 local terms energy: -508.225807 where: bonds (distance) C4'-P energy: -90.975 bonds (distance) P-C4' energy: -92.086 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -72.352 tors. eta vs tors. theta energy: -150.679 Dist. restrs. and SS energy: -325.800 (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: 193 Temperature: 1.050000 Total energy: -1843.218353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.218353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.018353 (E_RNA) where: Base-Base interactions energy: -1053.753 where: short stacking energy: -410.574 Base-Backbone interact. energy: -2.537 local terms energy: -464.728364 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -89.663 flat angles C4'-P-C4' energy: -94.949 flat angles P-C4'-P energy: -63.162 tors. eta vs tors. theta energy: -141.091 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1717.038207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.038207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.838207 (E_RNA) where: Base-Base interactions energy: -969.038 where: short stacking energy: -381.698 Base-Backbone interact. energy: -2.665 local terms energy: -450.135492 where: bonds (distance) C4'-P energy: -86.870 bonds (distance) P-C4' energy: -86.484 flat angles C4'-P-C4' energy: -89.460 flat angles P-C4'-P energy: -59.350 tors. eta vs tors. theta energy: -127.971 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1679.526452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.526452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.726452 (E_RNA) where: Base-Base interactions energy: -944.772 where: short stacking energy: -387.657 Base-Backbone interact. energy: -0.734 local terms energy: -435.220983 where: bonds (distance) C4'-P energy: -82.068 bonds (distance) P-C4' energy: -81.543 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -61.636 tors. eta vs tors. theta energy: -120.826 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: 193 Temperature: 1.200000 Total energy: -1649.061911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.061911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.061911 (E_RNA) where: Base-Base interactions energy: -918.322 where: short stacking energy: -361.114 Base-Backbone interact. energy: 3.046 local terms energy: -427.785750 where: bonds (distance) C4'-P energy: -81.696 bonds (distance) P-C4' energy: -80.748 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -63.832 tors. eta vs tors. theta energy: -107.685 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1562.640630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.640630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.440630 (E_RNA) where: Base-Base interactions energy: -868.910 where: short stacking energy: -339.467 Base-Backbone interact. energy: -3.181 local terms energy: -395.349661 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -64.809 flat angles C4'-P-C4' energy: -82.819 flat angles P-C4'-P energy: -58.706 tors. eta vs tors. theta energy: -118.455 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1428.261457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.261457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.661457 (E_RNA) where: Base-Base interactions energy: -762.943 where: short stacking energy: -288.570 Base-Backbone interact. energy: 0.295 local terms energy: -365.013474 where: bonds (distance) C4'-P energy: -79.260 bonds (distance) P-C4' energy: -69.866 flat angles C4'-P-C4' energy: -91.711 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -92.749 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1239.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.587219 (E_RNA) where: Base-Base interactions energy: -655.997 where: short stacking energy: -274.425 Base-Backbone interact. energy: 5.554 local terms energy: -357.144667 where: bonds (distance) C4'-P energy: -74.436 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -80.452 flat angles P-C4'-P energy: -53.272 tors. eta vs tors. theta energy: -72.265 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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1948.160331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.960331 (E_RNA) where: Base-Base interactions energy: -1146.631 where: short stacking energy: -478.822 Base-Backbone interact. energy: -1.100 local terms energy: -478.229915 where: bonds (distance) C4'-P energy: -83.941 bonds (distance) P-C4' energy: -88.956 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -148.855 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: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1911.781472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.781472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.981472 (E_RNA) where: Base-Base interactions energy: -1095.336 where: short stacking energy: -454.521 Base-Backbone interact. energy: 0.999 local terms energy: -491.644830 where: bonds (distance) C4'-P energy: -85.702 bonds (distance) P-C4' energy: -86.014 flat angles C4'-P-C4' energy: -100.465 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -149.771 Dist. restrs. and SS energy: -325.800 (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: 194 Temperature: 1.000000 Total energy: -1908.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.965205 (E_RNA) where: Base-Base interactions energy: -1077.653 where: short stacking energy: -453.547 Base-Backbone interact. energy: -0.432 local terms energy: -502.880238 where: bonds (distance) C4'-P energy: -78.714 bonds (distance) P-C4' energy: -89.053 flat angles C4'-P-C4' energy: -109.887 flat angles P-C4'-P energy: -73.389 tors. eta vs tors. theta energy: -151.837 Dist. restrs. and SS energy: -327.600 (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: 194 Temperature: 1.050000 Total energy: -1832.153139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.153139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.553139 (E_RNA) where: Base-Base interactions energy: -1048.061 where: short stacking energy: -432.101 Base-Backbone interact. energy: -0.703 local terms energy: -464.788692 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -78.007 flat angles C4'-P-C4' energy: -86.564 flat angles P-C4'-P energy: -68.691 tors. eta vs tors. theta energy: -143.388 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1738.751677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.751677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.751677 (E_RNA) where: Base-Base interactions energy: -1021.758 where: short stacking energy: -410.768 Base-Backbone interact. energy: -1.279 local terms energy: -418.714913 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -91.668 flat angles C4'-P-C4' energy: -93.941 flat angles P-C4'-P energy: -50.132 tors. eta vs tors. theta energy: -116.509 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1666.526396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.526396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.726396 (E_RNA) where: Base-Base interactions energy: -941.036 where: short stacking energy: -382.825 Base-Backbone interact. energy: -0.976 local terms energy: -416.714345 where: bonds (distance) C4'-P energy: -73.158 bonds (distance) P-C4' energy: -83.937 flat angles C4'-P-C4' energy: -93.066 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -116.661 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: 194 Temperature: 1.200000 Total energy: -1618.014281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.014281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.414281 (E_RNA) where: Base-Base interactions energy: -906.655 where: short stacking energy: -359.174 Base-Backbone interact. energy: -0.380 local terms energy: -410.379083 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -76.711 flat angles C4'-P-C4' energy: -82.053 flat angles P-C4'-P energy: -59.861 tors. eta vs tors. theta energy: -111.072 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1516.284752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.284752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.084752 (E_RNA) where: Base-Base interactions energy: -839.402 where: short stacking energy: -327.711 Base-Backbone interact. energy: -0.902 local terms energy: -389.780061 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -88.247 flat angles C4'-P-C4' energy: -81.852 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -99.979 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: 194 Temperature: 1.300000 Total energy: -1483.321850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.321850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.521850 (E_RNA) where: Base-Base interactions energy: -837.426 where: short stacking energy: -328.180 Base-Backbone interact. energy: 0.098 local terms energy: -356.193931 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -64.077 flat angles C4'-P-C4' energy: -89.433 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -89.483 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1234.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.656625 (E_RNA) where: Base-Base interactions energy: -651.688 where: short stacking energy: -256.084 Base-Backbone interact. energy: -1.171 local terms energy: -332.797346 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -73.735 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: 195 Temperature: 0.900000 Total energy: -1967.663382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.663382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.063382 (E_RNA) where: Base-Base interactions energy: -1150.403 where: short stacking energy: -475.078 Base-Backbone interact. energy: -1.256 local terms energy: -506.404732 where: bonds (distance) C4'-P energy: -90.829 bonds (distance) P-C4' energy: -93.901 flat angles C4'-P-C4' energy: -107.249 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -150.144 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1915.952371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.952371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.152371 (E_RNA) where: Base-Base interactions energy: -1110.286 where: short stacking energy: -458.718 Base-Backbone interact. energy: -1.673 local terms energy: -487.193207 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -80.458 flat angles C4'-P-C4' energy: -96.584 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -147.706 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1844.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.840307 (E_RNA) where: Base-Base interactions energy: -1077.709 where: short stacking energy: -424.986 Base-Backbone interact. energy: 0.591 local terms energy: -452.722942 where: bonds (distance) C4'-P energy: -77.539 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -63.601 tors. eta vs tors. theta energy: -134.721 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1837.835765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.835765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.635765 (E_RNA) where: Base-Base interactions energy: -1055.043 where: short stacking energy: -442.918 Base-Backbone interact. energy: -0.420 local terms energy: -460.172728 where: bonds (distance) C4'-P energy: -82.888 bonds (distance) P-C4' energy: -69.343 flat angles C4'-P-C4' energy: -100.328 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -140.743 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1731.045253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.045253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.045253 (E_RNA) where: Base-Base interactions energy: -995.322 where: short stacking energy: -388.651 Base-Backbone interact. energy: -1.361 local terms energy: -428.361783 where: bonds (distance) C4'-P energy: -83.137 bonds (distance) P-C4' energy: -68.391 flat angles C4'-P-C4' energy: -97.384 flat angles P-C4'-P energy: -63.494 tors. eta vs tors. theta energy: -115.956 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1669.718301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.718301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.118301 (E_RNA) where: Base-Base interactions energy: -952.682 where: short stacking energy: -374.074 Base-Backbone interact. energy: -2.276 local terms energy: -414.159891 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -68.672 flat angles C4'-P-C4' energy: -92.007 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -118.529 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1625.586472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.586472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.186472 (E_RNA) where: Base-Base interactions energy: -934.030 where: short stacking energy: -392.752 Base-Backbone interact. energy: 1.976 local terms energy: -400.132751 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -88.694 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -122.734 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: 195 Temperature: 1.250000 Total energy: -1531.837872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.837872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.437872 (E_RNA) where: Base-Base interactions energy: -848.013 where: short stacking energy: -335.750 Base-Backbone interact. energy: -1.524 local terms energy: -370.901664 where: bonds (distance) C4'-P energy: -79.971 bonds (distance) P-C4' energy: -64.479 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -115.194 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1520.207270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.207270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.607270 (E_RNA) where: Base-Base interactions energy: -844.915 where: short stacking energy: -340.436 Base-Backbone interact. energy: -2.892 local terms energy: -389.800012 where: bonds (distance) C4'-P energy: -65.891 bonds (distance) P-C4' energy: -80.399 flat angles C4'-P-C4' energy: -85.286 flat angles P-C4'-P energy: -49.801 tors. eta vs tors. theta energy: -108.423 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: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1208.306214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.306214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.106214 (E_RNA) where: Base-Base interactions energy: -638.451 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.751 local terms energy: -336.903539 where: bonds (distance) C4'-P energy: -73.513 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -81.079 flat angles P-C4'-P energy: -53.445 tors. eta vs tors. theta energy: -51.031 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1940.383609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.383609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.983609 (E_RNA) where: Base-Base interactions energy: -1092.350 where: short stacking energy: -466.215 Base-Backbone interact. energy: 2.312 local terms energy: -520.946490 where: bonds (distance) C4'-P energy: -98.556 bonds (distance) P-C4' energy: -89.888 flat angles C4'-P-C4' energy: -105.492 flat angles P-C4'-P energy: -80.027 tors. eta vs tors. theta energy: -146.984 Dist. restrs. and SS energy: -329.400 (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: 196 Temperature: 0.950000 Total energy: -1913.684247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.684247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.884247 (E_RNA) where: Base-Base interactions energy: -1108.690 where: short stacking energy: -451.202 Base-Backbone interact. energy: -0.794 local terms energy: -487.399861 where: bonds (distance) C4'-P energy: -87.536 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -106.785 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -150.144 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1851.277725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.277725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.277725 (E_RNA) where: Base-Base interactions energy: -1067.592 where: short stacking energy: -431.719 Base-Backbone interact. energy: 1.297 local terms energy: -478.982761 where: bonds (distance) C4'-P energy: -85.626 bonds (distance) P-C4' energy: -95.054 flat angles C4'-P-C4' energy: -98.919 flat angles P-C4'-P energy: -65.252 tors. eta vs tors. theta energy: -134.133 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1818.816400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.816400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.216400 (E_RNA) where: Base-Base interactions energy: -1030.981 where: short stacking energy: -424.520 Base-Backbone interact. energy: -0.129 local terms energy: -478.106601 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -88.335 flat angles C4'-P-C4' energy: -96.433 flat angles P-C4'-P energy: -60.381 tors. eta vs tors. theta energy: -143.730 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1770.603571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.603571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.603571 (E_RNA) where: Base-Base interactions energy: -1025.572 where: short stacking energy: -403.583 Base-Backbone interact. energy: -0.950 local terms energy: -447.081955 where: bonds (distance) C4'-P energy: -82.692 bonds (distance) P-C4' energy: -85.092 flat angles C4'-P-C4' energy: -92.289 flat angles P-C4'-P energy: -57.074 tors. eta vs tors. theta energy: -129.935 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1670.471522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.471522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.071522 (E_RNA) where: Base-Base interactions energy: -961.608 where: short stacking energy: -376.869 Base-Backbone interact. energy: 0.074 local terms energy: -388.537920 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -72.044 flat angles C4'-P-C4' energy: -84.055 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -120.304 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1634.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.297322 (E_RNA) where: Base-Base interactions energy: -928.506 where: short stacking energy: -385.488 Base-Backbone interact. energy: 0.564 local terms energy: -422.355141 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -82.388 flat angles C4'-P-C4' energy: -87.743 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -127.701 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: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1507.461126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.461126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.661126 (E_RNA) where: Base-Base interactions energy: -858.902 where: short stacking energy: -332.300 Base-Backbone interact. energy: -0.893 local terms energy: -357.866024 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -71.616 flat angles C4'-P-C4' energy: -82.478 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -105.695 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: 196 Temperature: 1.300000 Total energy: -1487.179221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.179221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.979221 (E_RNA) where: Base-Base interactions energy: -830.911 where: short stacking energy: -327.934 Base-Backbone interact. energy: 0.181 local terms energy: -352.249345 where: bonds (distance) C4'-P energy: -60.340 bonds (distance) P-C4' energy: -68.378 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -98.588 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1214.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.692511 (E_RNA) where: Base-Base interactions energy: -651.787 where: short stacking energy: -252.696 Base-Backbone interact. energy: -3.600 local terms energy: -332.305854 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -59.724 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: 197 Temperature: 0.900000 Total energy: -1964.341638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.341638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.741638 (E_RNA) where: Base-Base interactions energy: -1135.191 where: short stacking energy: -481.937 Base-Backbone interact. energy: -2.430 local terms energy: -499.120070 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -106.818 flat angles P-C4'-P energy: -75.228 tors. eta vs tors. theta energy: -148.998 Dist. restrs. and SS energy: -327.600 (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: 197 Temperature: 0.950000 Total energy: -1903.851785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.851785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.651785 (E_RNA) where: Base-Base interactions energy: -1113.546 where: short stacking energy: -445.490 Base-Backbone interact. energy: -0.586 local terms energy: -476.519370 where: bonds (distance) C4'-P energy: -79.378 bonds (distance) P-C4' energy: -88.227 flat angles C4'-P-C4' energy: -96.861 flat angles P-C4'-P energy: -66.429 tors. eta vs tors. theta energy: -145.625 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1863.163366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.163366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.563366 (E_RNA) where: Base-Base interactions energy: -1076.496 where: short stacking energy: -447.523 Base-Backbone interact. energy: -4.399 local terms energy: -472.668683 where: bonds (distance) C4'-P energy: -73.206 bonds (distance) P-C4' energy: -95.861 flat angles C4'-P-C4' energy: -95.366 flat angles P-C4'-P energy: -66.498 tors. eta vs tors. theta energy: -141.738 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: 197 Temperature: 1.050000 Total energy: -1825.557198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.557198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.357198 (E_RNA) where: Base-Base interactions energy: -1044.724 where: short stacking energy: -420.913 Base-Backbone interact. energy: -1.591 local terms energy: -466.042247 where: bonds (distance) C4'-P energy: -70.219 bonds (distance) P-C4' energy: -80.931 flat angles C4'-P-C4' energy: -101.458 flat angles P-C4'-P energy: -75.499 tors. eta vs tors. theta energy: -137.935 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: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1714.240443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.240443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.840443 (E_RNA) where: Base-Base interactions energy: -991.661 where: short stacking energy: -394.541 Base-Backbone interact. energy: -0.679 local terms energy: -419.500781 where: bonds (distance) C4'-P energy: -71.289 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -77.981 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -123.348 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1666.526014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.526014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.326014 (E_RNA) where: Base-Base interactions energy: -935.009 where: short stacking energy: -379.160 Base-Backbone interact. energy: -0.099 local terms energy: -427.218133 where: bonds (distance) C4'-P energy: -78.110 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -56.122 tors. eta vs tors. theta energy: -125.918 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1612.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.716914 (E_RNA) where: Base-Base interactions energy: -906.922 where: short stacking energy: -359.427 Base-Backbone interact. energy: 0.738 local terms energy: -414.533329 where: bonds (distance) C4'-P energy: -69.970 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -96.399 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -120.734 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: 197 Temperature: 1.250000 Total energy: -1521.030140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.030140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.230140 (E_RNA) where: Base-Base interactions energy: -860.223 where: short stacking energy: -352.475 Base-Backbone interact. energy: 4.434 local terms energy: -375.441515 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -67.614 flat angles C4'-P-C4' energy: -75.662 flat angles P-C4'-P energy: -53.401 tors. eta vs tors. theta energy: -107.183 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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1519.833731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.833731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.233731 (E_RNA) where: Base-Base interactions energy: -845.120 where: short stacking energy: -324.256 Base-Backbone interact. energy: 3.329 local terms energy: -386.443109 where: bonds (distance) C4'-P energy: -79.320 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -91.267 flat angles P-C4'-P energy: -50.723 tors. eta vs tors. theta energy: -95.473 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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1197.830158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.830158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.430158 (E_RNA) where: Base-Base interactions energy: -640.269 where: short stacking energy: -222.927 Base-Backbone interact. energy: -0.889 local terms energy: -317.271538 where: bonds (distance) C4'-P energy: -76.457 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -75.241 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1954.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.677028 (E_RNA) where: Base-Base interactions energy: -1104.536 where: short stacking energy: -468.450 Base-Backbone interact. energy: -0.831 local terms energy: -521.310604 where: bonds (distance) C4'-P energy: -88.080 bonds (distance) P-C4' energy: -93.607 flat angles C4'-P-C4' energy: -107.090 flat angles P-C4'-P energy: -78.952 tors. eta vs tors. theta energy: -153.583 Dist. restrs. and SS energy: -327.600 (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: 198 Temperature: 0.950000 Total energy: -1923.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.529504 (E_RNA) where: Base-Base interactions energy: -1111.141 where: short stacking energy: -457.064 Base-Backbone interact. energy: -1.519 local terms energy: -495.869456 where: bonds (distance) C4'-P energy: -93.695 bonds (distance) P-C4' energy: -83.535 flat angles C4'-P-C4' energy: -94.166 flat angles P-C4'-P energy: -72.979 tors. eta vs tors. theta energy: -151.494 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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1855.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.009371 (E_RNA) where: Base-Base interactions energy: -1065.681 where: short stacking energy: -440.967 Base-Backbone interact. energy: -3.932 local terms energy: -469.396869 where: bonds (distance) C4'-P energy: -80.150 bonds (distance) P-C4' energy: -85.873 flat angles C4'-P-C4' energy: -94.053 flat angles P-C4'-P energy: -64.414 tors. eta vs tors. theta energy: -144.906 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1843.924063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.924063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.924063 (E_RNA) where: Base-Base interactions energy: -1081.941 where: short stacking energy: -436.971 Base-Backbone interact. energy: -1.275 local terms energy: -445.708426 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -79.204 flat angles C4'-P-C4' energy: -99.875 flat angles P-C4'-P energy: -60.114 tors. eta vs tors. theta energy: -141.104 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: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1759.436233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.436233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.236233 (E_RNA) where: Base-Base interactions energy: -1002.747 where: short stacking energy: -407.568 Base-Backbone interact. energy: 0.828 local terms energy: -453.316915 where: bonds (distance) C4'-P energy: -88.435 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -89.298 flat angles P-C4'-P energy: -64.777 tors. eta vs tors. theta energy: -126.767 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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1698.839632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.839632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.439632 (E_RNA) where: Base-Base interactions energy: -965.981 where: short stacking energy: -385.822 Base-Backbone interact. energy: 4.264 local terms energy: -425.722028 where: bonds (distance) C4'-P energy: -81.491 bonds (distance) P-C4' energy: -76.364 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -58.154 tors. eta vs tors. theta energy: -119.997 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1666.994136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.994136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.594136 (E_RNA) where: Base-Base interactions energy: -953.751 where: short stacking energy: -382.308 Base-Backbone interact. energy: -0.307 local terms energy: -401.536195 where: bonds (distance) C4'-P energy: -61.054 bonds (distance) P-C4' energy: -78.285 flat angles C4'-P-C4' energy: -82.310 flat angles P-C4'-P energy: -59.720 tors. eta vs tors. theta energy: -120.167 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: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1555.818800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.818800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.018800 (E_RNA) where: Base-Base interactions energy: -874.173 where: short stacking energy: -342.368 Base-Backbone interact. energy: 0.441 local terms energy: -392.286904 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -91.947 flat angles C4'-P-C4' energy: -63.958 flat angles P-C4'-P energy: -56.856 tors. eta vs tors. theta energy: -108.020 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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1552.718788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.718788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.718788 (E_RNA) where: Base-Base interactions energy: -838.169 where: short stacking energy: -351.067 Base-Backbone interact. energy: -4.409 local terms energy: -404.141120 where: bonds (distance) C4'-P energy: -74.053 bonds (distance) P-C4' energy: -79.449 flat angles C4'-P-C4' energy: -85.504 flat angles P-C4'-P energy: -48.383 tors. eta vs tors. theta energy: -116.752 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1225.368433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.368433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.968433 (E_RNA) where: Base-Base interactions energy: -683.671 where: short stacking energy: -252.805 Base-Backbone interact. energy: 2.915 local terms energy: -314.212368 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -67.639 flat angles C4'-P-C4' energy: -72.557 flat angles P-C4'-P energy: -44.079 tors. eta vs tors. theta energy: -57.613 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: 199 Temperature: 0.900000 Total energy: -1962.733089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.533089 (E_RNA) where: Base-Base interactions energy: -1129.867 where: short stacking energy: -485.058 Base-Backbone interact. energy: -1.667 local terms energy: -508.999069 where: bonds (distance) C4'-P energy: -91.233 bonds (distance) P-C4' energy: -84.829 flat angles C4'-P-C4' energy: -106.379 flat angles P-C4'-P energy: -67.612 tors. eta vs tors. theta energy: -158.945 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1902.644934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.644934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.844934 (E_RNA) where: Base-Base interactions energy: -1089.299 where: short stacking energy: -450.616 Base-Backbone interact. energy: -3.863 local terms energy: -483.682266 where: bonds (distance) C4'-P energy: -80.960 bonds (distance) P-C4' energy: -91.815 flat angles C4'-P-C4' energy: -91.031 flat angles P-C4'-P energy: -72.027 tors. eta vs tors. theta energy: -147.849 Dist. restrs. and SS energy: -325.800 (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: -1860.536325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.536325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.136325 (E_RNA) where: Base-Base interactions energy: -1083.887 where: short stacking energy: -461.979 Base-Backbone interact. energy: 0.357 local terms energy: -465.606687 where: bonds (distance) C4'-P energy: -82.720 bonds (distance) P-C4' energy: -77.727 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -65.937 tors. eta vs tors. theta energy: -141.327 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1814.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.000446 (E_RNA) where: Base-Base interactions energy: -1042.534 where: short stacking energy: -438.975 Base-Backbone interact. energy: 1.428 local terms energy: -459.893544 where: bonds (distance) C4'-P energy: -59.617 bonds (distance) P-C4' energy: -89.479 flat angles C4'-P-C4' energy: -101.139 flat angles P-C4'-P energy: -67.357 tors. eta vs tors. theta energy: -142.302 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1739.453226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.453226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.653226 (E_RNA) where: Base-Base interactions energy: -999.093 where: short stacking energy: -417.486 Base-Backbone interact. energy: -1.707 local terms energy: -430.853395 where: bonds (distance) C4'-P energy: -69.918 bonds (distance) P-C4' energy: -76.112 flat angles C4'-P-C4' energy: -94.558 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -128.411 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: 199 Temperature: 1.150000 Total energy: -1657.375081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.375081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.175081 (E_RNA) where: Base-Base interactions energy: -943.721 where: short stacking energy: -368.900 Base-Backbone interact. energy: 0.762 local terms energy: -428.215271 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -70.788 flat angles C4'-P-C4' energy: -95.791 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -130.441 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1643.569602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.569602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.969602 (E_RNA) where: Base-Base interactions energy: -932.881 where: short stacking energy: -373.076 Base-Backbone interact. energy: 0.979 local terms energy: -402.067598 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -79.654 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -121.757 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1538.714412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.714412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.514412 (E_RNA) where: Base-Base interactions energy: -868.242 where: short stacking energy: -329.391 Base-Backbone interact. energy: -0.119 local terms energy: -366.153516 where: bonds (distance) C4'-P energy: -56.914 bonds (distance) P-C4' energy: -76.689 flat angles C4'-P-C4' energy: -84.060 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -104.596 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: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1527.669251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.669251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.669251 (E_RNA) where: Base-Base interactions energy: -845.776 where: short stacking energy: -333.289 Base-Backbone interact. energy: 0.298 local terms energy: -385.191430 where: bonds (distance) C4'-P energy: -63.666 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -93.135 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -100.104 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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1220.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.571362 (E_RNA) where: Base-Base interactions energy: -649.256 where: short stacking energy: -263.530 Base-Backbone interact. energy: 0.997 local terms energy: -327.312530 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -74.278 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -74.243 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: 200 Temperature: 0.900000 Total energy: -1946.759110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.759110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.359110 (E_RNA) where: Base-Base interactions energy: -1133.396 where: short stacking energy: -460.785 Base-Backbone interact. energy: -1.305 local terms energy: -500.658815 where: bonds (distance) C4'-P energy: -90.150 bonds (distance) P-C4' energy: -86.590 flat angles C4'-P-C4' energy: -101.826 flat angles P-C4'-P energy: -72.717 tors. eta vs tors. theta energy: -149.376 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1877.365593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.365593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.165593 (E_RNA) where: Base-Base interactions energy: -1077.234 where: short stacking energy: -436.306 Base-Backbone interact. energy: -0.524 local terms energy: -477.407815 where: bonds (distance) C4'-P energy: -83.713 bonds (distance) P-C4' energy: -89.785 flat angles C4'-P-C4' energy: -94.578 flat angles P-C4'-P energy: -65.085 tors. eta vs tors. theta energy: -144.247 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: 200 Temperature: 1.000000 Total energy: -1890.758593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.758593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.558593 (E_RNA) where: Base-Base interactions energy: -1091.399 where: short stacking energy: -459.999 Base-Backbone interact. energy: -2.348 local terms energy: -474.812252 where: bonds (distance) C4'-P energy: -74.764 bonds (distance) P-C4' energy: -86.347 flat angles C4'-P-C4' energy: -93.926 flat angles P-C4'-P energy: -67.528 tors. eta vs tors. theta energy: -152.248 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1851.512230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.512230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.912230 (E_RNA) where: Base-Base interactions energy: -1071.807 where: short stacking energy: -453.036 Base-Backbone interact. energy: 1.513 local terms energy: -471.617751 where: bonds (distance) C4'-P energy: -76.462 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -102.322 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -151.058 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1721.094932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.094932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.694932 (E_RNA) where: Base-Base interactions energy: -993.640 where: short stacking energy: -396.776 Base-Backbone interact. energy: 3.861 local terms energy: -437.915646 where: bonds (distance) C4'-P energy: -83.522 bonds (distance) P-C4' energy: -82.950 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -130.683 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: 200 Temperature: 1.150000 Total energy: -1632.329781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.329781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.329781 (E_RNA) where: Base-Base interactions energy: -907.149 where: short stacking energy: -354.046 Base-Backbone interact. energy: 0.934 local terms energy: -411.114981 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -68.930 flat angles C4'-P-C4' energy: -88.185 flat angles P-C4'-P energy: -60.922 tors. eta vs tors. theta energy: -111.186 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: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1666.803042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.803042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.603042 (E_RNA) where: Base-Base interactions energy: -931.683 where: short stacking energy: -360.295 Base-Backbone interact. energy: -0.111 local terms energy: -421.808769 where: bonds (distance) C4'-P energy: -67.550 bonds (distance) P-C4' energy: -82.997 flat angles C4'-P-C4' energy: -87.421 flat angles P-C4'-P energy: -64.131 tors. eta vs tors. theta energy: -119.710 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1599.554013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.554013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.754013 (E_RNA) where: Base-Base interactions energy: -894.962 where: short stacking energy: -369.196 Base-Backbone interact. energy: 0.695 local terms energy: -397.487316 where: bonds (distance) C4'-P energy: -66.188 bonds (distance) P-C4' energy: -76.443 flat angles C4'-P-C4' energy: -84.541 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -115.740 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: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1501.873776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.873776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.473776 (E_RNA) where: Base-Base interactions energy: -825.691 where: short stacking energy: -330.105 Base-Backbone interact. energy: -0.751 local terms energy: -373.031840 where: bonds (distance) C4'-P energy: -70.333 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -85.691 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -101.877 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: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1230.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.082250 (E_RNA) where: Base-Base interactions energy: -659.212 where: short stacking energy: -268.054 Base-Backbone interact. energy: -0.509 local terms energy: -317.362010 where: bonds (distance) C4'-P energy: -66.214 bonds (distance) P-C4' energy: -71.911 flat angles C4'-P-C4' energy: -70.348 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -60.512 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: 201 Temperature: 0.900000 Total energy: -1952.193976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.193976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.993976 (E_RNA) where: Base-Base interactions energy: -1154.399 where: short stacking energy: -483.620 Base-Backbone interact. energy: -2.002 local terms energy: -509.592439 where: bonds (distance) C4'-P energy: -86.432 bonds (distance) P-C4' energy: -93.440 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -76.232 tors. eta vs tors. theta energy: -151.973 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: 201 Temperature: 0.950000 Total energy: -1924.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.862185 (E_RNA) where: Base-Base interactions energy: -1111.037 where: short stacking energy: -455.760 Base-Backbone interact. energy: -0.397 local terms energy: -492.427855 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -91.661 flat angles C4'-P-C4' energy: -91.758 flat angles P-C4'-P energy: -63.536 tors. eta vs tors. theta energy: -152.810 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1879.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.141775 (E_RNA) where: Base-Base interactions energy: -1088.691 where: short stacking energy: -452.123 Base-Backbone interact. energy: -1.793 local terms energy: -463.657305 where: bonds (distance) C4'-P energy: -80.418 bonds (distance) P-C4' energy: -82.355 flat angles C4'-P-C4' energy: -103.230 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -140.825 Dist. restrs. and SS energy: -325.800 (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: 201 Temperature: 1.050000 Total energy: -1810.351262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.351262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.751262 (E_RNA) where: Base-Base interactions energy: -1043.928 where: short stacking energy: -420.507 Base-Backbone interact. energy: 0.107 local terms energy: -447.930491 where: bonds (distance) C4'-P energy: -70.254 bonds (distance) P-C4' energy: -87.374 flat angles C4'-P-C4' energy: -76.944 flat angles P-C4'-P energy: -68.875 tors. eta vs tors. theta energy: -144.484 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: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1733.699009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.699009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.699009 (E_RNA) where: Base-Base interactions energy: -1008.996 where: short stacking energy: -399.902 Base-Backbone interact. energy: -0.997 local terms energy: -408.705560 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -74.633 flat angles C4'-P-C4' energy: -85.953 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -124.969 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1664.844517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.844517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.644517 (E_RNA) where: Base-Base interactions energy: -938.842 where: short stacking energy: -378.961 Base-Backbone interact. energy: 1.765 local terms energy: -414.567594 where: bonds (distance) C4'-P energy: -69.410 bonds (distance) P-C4' energy: -67.674 flat angles C4'-P-C4' energy: -93.532 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -118.134 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: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1645.107903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.107903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.307903 (E_RNA) where: Base-Base interactions energy: -938.114 where: short stacking energy: -381.109 Base-Backbone interact. energy: -2.231 local terms energy: -405.962176 where: bonds (distance) C4'-P energy: -65.246 bonds (distance) P-C4' energy: -81.713 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -127.050 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: 201 Temperature: 1.250000 Total energy: -1530.274903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.274903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.874903 (E_RNA) where: Base-Base interactions energy: -857.730 where: short stacking energy: -337.730 Base-Backbone interact. energy: -2.172 local terms energy: -376.973190 where: bonds (distance) C4'-P energy: -74.459 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -91.956 flat angles P-C4'-P energy: -58.089 tors. eta vs tors. theta energy: -93.944 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: 201 Temperature: 1.300000 Total energy: -1513.491973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.491973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.091973 (E_RNA) where: Base-Base interactions energy: -840.496 where: short stacking energy: -332.434 Base-Backbone interact. energy: 2.181 local terms energy: -381.777116 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -70.325 flat angles C4'-P-C4' energy: -89.554 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -100.066 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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1223.780023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.780023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.580023 (E_RNA) where: Base-Base interactions energy: -646.937 where: short stacking energy: -249.904 Base-Backbone interact. energy: -3.026 local terms energy: -341.617114 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -81.383 flat angles P-C4'-P energy: -56.151 tors. eta vs tors. theta energy: -61.224 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1939.861012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.261012 (E_RNA) where: Base-Base interactions energy: -1132.591 where: short stacking energy: -463.110 Base-Backbone interact. energy: -1.015 local terms energy: -496.654708 where: bonds (distance) C4'-P energy: -78.611 bonds (distance) P-C4' energy: -90.765 flat angles C4'-P-C4' energy: -100.879 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -158.540 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: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1923.173590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.173590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.573590 (E_RNA) where: Base-Base interactions energy: -1114.203 where: short stacking energy: -456.668 Base-Backbone interact. energy: -1.168 local terms energy: -489.202616 where: bonds (distance) C4'-P energy: -94.740 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -156.424 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1886.414508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.414508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.414508 (E_RNA) where: Base-Base interactions energy: -1076.455 where: short stacking energy: -452.232 Base-Backbone interact. energy: 0.208 local terms energy: -486.167797 where: bonds (distance) C4'-P energy: -88.312 bonds (distance) P-C4' energy: -65.702 flat angles C4'-P-C4' energy: -114.001 flat angles P-C4'-P energy: -73.762 tors. eta vs tors. theta energy: -144.391 Dist. restrs. and SS energy: -324.000 (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: 202 Temperature: 1.050000 Total energy: -1805.717095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.717095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.117095 (E_RNA) where: Base-Base interactions energy: -1017.576 where: short stacking energy: -420.148 Base-Backbone interact. energy: -1.527 local terms energy: -459.014116 where: bonds (distance) C4'-P energy: -85.782 bonds (distance) P-C4' energy: -77.039 flat angles C4'-P-C4' energy: -98.268 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -139.123 Dist. restrs. and SS energy: -327.600 (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: 202 Temperature: 1.100000 Total energy: -1737.990970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.990970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.590970 (E_RNA) where: Base-Base interactions energy: -974.170 where: short stacking energy: -395.012 Base-Backbone interact. energy: -0.748 local terms energy: -451.673145 where: bonds (distance) C4'-P energy: -74.388 bonds (distance) P-C4' energy: -71.926 flat angles C4'-P-C4' energy: -107.043 flat angles P-C4'-P energy: -72.635 tors. eta vs tors. theta energy: -125.681 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1694.413095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.413095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.813095 (E_RNA) where: Base-Base interactions energy: -976.299 where: short stacking energy: -388.964 Base-Backbone interact. energy: 0.520 local terms energy: -427.034112 where: bonds (distance) C4'-P energy: -78.805 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -91.865 flat angles P-C4'-P energy: -59.864 tors. eta vs tors. theta energy: -116.229 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1599.169309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.169309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.769309 (E_RNA) where: Base-Base interactions energy: -913.772 where: short stacking energy: -377.233 Base-Backbone interact. energy: -1.216 local terms energy: -381.781793 where: bonds (distance) C4'-P energy: -75.400 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -74.885 flat angles P-C4'-P energy: -47.147 tors. eta vs tors. theta energy: -118.487 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1535.160954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.160954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.760954 (E_RNA) where: Base-Base interactions energy: -862.021 where: short stacking energy: -334.768 Base-Backbone interact. energy: 0.679 local terms energy: -389.418809 where: bonds (distance) C4'-P energy: -81.586 bonds (distance) P-C4' energy: -79.158 flat angles C4'-P-C4' energy: -86.088 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -103.245 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: 202 Temperature: 1.300000 Total energy: -1549.608267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.608267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.408267 (E_RNA) where: Base-Base interactions energy: -867.707 where: short stacking energy: -324.748 Base-Backbone interact. energy: -0.934 local terms energy: -394.766809 where: bonds (distance) C4'-P energy: -76.539 bonds (distance) P-C4' energy: -76.677 flat angles C4'-P-C4' energy: -88.282 flat angles P-C4'-P energy: -52.336 tors. eta vs tors. theta energy: -100.933 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: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1253.280326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.280326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.480326 (E_RNA) where: Base-Base interactions energy: -693.746 where: short stacking energy: -252.656 Base-Backbone interact. energy: -1.285 local terms energy: -304.449609 where: bonds (distance) C4'-P energy: -77.358 bonds (distance) P-C4' energy: -75.452 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -60.154 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1937.551115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.551115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.551115 (E_RNA) where: Base-Base interactions energy: -1130.766 where: short stacking energy: -457.538 Base-Backbone interact. energy: -1.421 local terms energy: -499.364069 where: bonds (distance) C4'-P energy: -85.744 bonds (distance) P-C4' energy: -97.064 flat angles C4'-P-C4' energy: -98.251 flat angles P-C4'-P energy: -69.642 tors. eta vs tors. theta energy: -148.662 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1899.054977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.054977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.654977 (E_RNA) where: Base-Base interactions energy: -1084.231 where: short stacking energy: -464.769 Base-Backbone interact. energy: -4.154 local terms energy: -490.270466 where: bonds (distance) C4'-P energy: -90.745 bonds (distance) P-C4' energy: -84.504 flat angles C4'-P-C4' energy: -100.152 flat angles P-C4'-P energy: -60.868 tors. eta vs tors. theta energy: -154.002 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1867.233526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.233526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.233526 (E_RNA) where: Base-Base interactions energy: -1066.168 where: short stacking energy: -449.746 Base-Backbone interact. energy: -2.021 local terms energy: -484.045187 where: bonds (distance) C4'-P energy: -86.299 bonds (distance) P-C4' energy: -70.274 flat angles C4'-P-C4' energy: -108.155 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -150.813 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1813.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.909965 (E_RNA) where: Base-Base interactions energy: -1026.860 where: short stacking energy: -421.239 Base-Backbone interact. energy: -0.258 local terms energy: -458.792105 where: bonds (distance) C4'-P energy: -74.608 bonds (distance) P-C4' energy: -83.423 flat angles C4'-P-C4' energy: -100.030 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -138.347 Dist. restrs. and SS energy: -327.600 (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: 203 Temperature: 1.100000 Total energy: -1712.516118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.516118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.516118 (E_RNA) where: Base-Base interactions energy: -993.921 where: short stacking energy: -396.775 Base-Backbone interact. energy: 2.205 local terms energy: -423.799710 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -80.497 flat angles C4'-P-C4' energy: -95.979 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -117.658 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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1655.895954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.895954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.695954 (E_RNA) where: Base-Base interactions energy: -937.269 where: short stacking energy: -379.748 Base-Backbone interact. energy: 5.353 local terms energy: -419.779681 where: bonds (distance) C4'-P energy: -72.090 bonds (distance) P-C4' energy: -84.988 flat angles C4'-P-C4' energy: -90.141 flat angles P-C4'-P energy: -54.735 tors. eta vs tors. theta energy: -117.826 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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1609.348668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.348668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.948668 (E_RNA) where: Base-Base interactions energy: -927.970 where: short stacking energy: -382.706 Base-Backbone interact. energy: 2.964 local terms energy: -390.942536 where: bonds (distance) C4'-P energy: -73.189 bonds (distance) P-C4' energy: -76.045 flat angles C4'-P-C4' energy: -73.063 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -114.262 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: 203 Temperature: 1.250000 Total energy: -1520.875450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.875450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.075450 (E_RNA) where: Base-Base interactions energy: -864.328 where: short stacking energy: -351.544 Base-Backbone interact. energy: -0.535 local terms energy: -357.212291 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -78.436 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -112.460 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1528.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.209347 (E_RNA) where: Base-Base interactions energy: -875.379 where: short stacking energy: -324.868 Base-Backbone interact. energy: -1.492 local terms energy: -363.337847 where: bonds (distance) C4'-P energy: -67.469 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -93.274 flat angles P-C4'-P energy: -45.233 tors. eta vs tors. theta energy: -92.837 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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1226.258416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.258416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.458416 (E_RNA) where: Base-Base interactions energy: -632.783 where: short stacking energy: -256.140 Base-Backbone interact. energy: 1.657 local terms energy: -350.332119 where: bonds (distance) C4'-P energy: -77.538 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -75.650 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1939.189477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.189477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.989477 (E_RNA) where: Base-Base interactions energy: -1117.321 where: short stacking energy: -453.770 Base-Backbone interact. energy: -1.897 local terms energy: -497.771179 where: bonds (distance) C4'-P energy: -98.071 bonds (distance) P-C4' energy: -92.848 flat angles C4'-P-C4' energy: -96.440 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -148.679 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1922.376730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.376730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.776730 (E_RNA) where: Base-Base interactions energy: -1124.054 where: short stacking energy: -462.445 Base-Backbone interact. energy: -0.595 local terms energy: -479.128394 where: bonds (distance) C4'-P energy: -75.538 bonds (distance) P-C4' energy: -88.471 flat angles C4'-P-C4' energy: -99.981 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -145.772 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: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1892.148466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.148466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.148466 (E_RNA) where: Base-Base interactions energy: -1081.113 where: short stacking energy: -452.610 Base-Backbone interact. energy: -0.984 local terms energy: -486.051654 where: bonds (distance) C4'-P energy: -76.481 bonds (distance) P-C4' energy: -82.321 flat angles C4'-P-C4' energy: -103.785 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -152.506 Dist. restrs. and SS energy: -324.000 (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: 204 Temperature: 1.050000 Total energy: -1827.292636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.292636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.092636 (E_RNA) where: Base-Base interactions energy: -1036.666 where: short stacking energy: -419.706 Base-Backbone interact. energy: -0.752 local terms energy: -458.674355 where: bonds (distance) C4'-P energy: -86.963 bonds (distance) P-C4' energy: -74.003 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -137.431 Dist. restrs. and SS energy: -331.200 (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: 204 Temperature: 1.100000 Total energy: -1727.394835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.394835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.394835 (E_RNA) where: Base-Base interactions energy: -992.276 where: short stacking energy: -403.939 Base-Backbone interact. energy: 1.687 local terms energy: -430.806463 where: bonds (distance) C4'-P energy: -78.885 bonds (distance) P-C4' energy: -77.130 flat angles C4'-P-C4' energy: -91.449 flat angles P-C4'-P energy: -58.521 tors. eta vs tors. theta energy: -124.821 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1681.129839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.129839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.129839 (E_RNA) where: Base-Base interactions energy: -961.289 where: short stacking energy: -406.906 Base-Backbone interact. energy: -0.752 local terms energy: -422.088882 where: bonds (distance) C4'-P energy: -75.978 bonds (distance) P-C4' energy: -71.923 flat angles C4'-P-C4' energy: -86.631 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -125.663 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1588.436380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.436380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.036380 (E_RNA) where: Base-Base interactions energy: -873.316 where: short stacking energy: -333.213 Base-Backbone interact. energy: -1.021 local terms energy: -402.699171 where: bonds (distance) C4'-P energy: -85.862 bonds (distance) P-C4' energy: -84.407 flat angles C4'-P-C4' energy: -76.144 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -110.404 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1544.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.090556 (E_RNA) where: Base-Base interactions energy: -874.438 where: short stacking energy: -345.514 Base-Backbone interact. energy: 1.090 local terms energy: -382.742639 where: bonds (distance) C4'-P energy: -77.838 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -106.749 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: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1525.261691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.261691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.861691 (E_RNA) where: Base-Base interactions energy: -880.600 where: short stacking energy: -336.920 Base-Backbone interact. energy: -0.517 local terms energy: -359.744328 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -75.702 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -98.556 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1313.909759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.909759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.909759 (E_RNA) where: Base-Base interactions energy: -720.478 where: short stacking energy: -256.448 Base-Backbone interact. energy: -0.322 local terms energy: -332.109906 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -72.251 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -77.342 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1922.533374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.533374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.933374 (E_RNA) where: Base-Base interactions energy: -1091.602 where: short stacking energy: -468.609 Base-Backbone interact. energy: -0.728 local terms energy: -502.603900 where: bonds (distance) C4'-P energy: -88.574 bonds (distance) P-C4' energy: -86.986 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -71.527 tors. eta vs tors. theta energy: -149.824 Dist. restrs. and SS energy: -327.600 (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: 205 Temperature: 0.950000 Total energy: -1916.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.306149 (E_RNA) where: Base-Base interactions energy: -1096.270 where: short stacking energy: -469.445 Base-Backbone interact. energy: 1.912 local terms energy: -492.948095 where: bonds (distance) C4'-P energy: -84.570 bonds (distance) P-C4' energy: -90.002 flat angles C4'-P-C4' energy: -104.622 flat angles P-C4'-P energy: -63.371 tors. eta vs tors. theta energy: -150.383 Dist. restrs. and SS energy: -329.400 (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: 205 Temperature: 1.000000 Total energy: -1877.195975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.195975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.995975 (E_RNA) where: Base-Base interactions energy: -1082.506 where: short stacking energy: -451.356 Base-Backbone interact. energy: -3.557 local terms energy: -459.933605 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -91.372 flat angles P-C4'-P energy: -53.016 tors. eta vs tors. theta energy: -158.151 Dist. restrs. and SS energy: -331.200 (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: 205 Temperature: 1.050000 Total energy: -1803.770369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.770369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.170369 (E_RNA) where: Base-Base interactions energy: -1048.247 where: short stacking energy: -421.258 Base-Backbone interact. energy: 0.920 local terms energy: -437.842993 where: bonds (distance) C4'-P energy: -75.269 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -98.388 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -129.617 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1724.683339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.683339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.083339 (E_RNA) where: Base-Base interactions energy: -972.796 where: short stacking energy: -395.202 Base-Backbone interact. energy: 0.748 local terms energy: -443.035773 where: bonds (distance) C4'-P energy: -74.173 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -69.776 tors. eta vs tors. theta energy: -128.259 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: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1694.917471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.917471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.117471 (E_RNA) where: Base-Base interactions energy: -969.322 where: short stacking energy: -397.757 Base-Backbone interact. energy: -2.924 local terms energy: -405.870901 where: bonds (distance) C4'-P energy: -70.037 bonds (distance) P-C4' energy: -79.142 flat angles C4'-P-C4' energy: -86.447 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -114.623 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1579.447050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.447050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.847050 (E_RNA) where: Base-Base interactions energy: -902.223 where: short stacking energy: -351.255 Base-Backbone interact. energy: -2.432 local terms energy: -383.192120 where: bonds (distance) C4'-P energy: -73.179 bonds (distance) P-C4' energy: -66.515 flat angles C4'-P-C4' energy: -88.506 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -104.442 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: 205 Temperature: 1.250000 Total energy: -1523.833391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.833391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.033391 (E_RNA) where: Base-Base interactions energy: -878.077 where: short stacking energy: -354.009 Base-Backbone interact. energy: 0.278 local terms energy: -347.234064 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -76.613 flat angles P-C4'-P energy: -45.752 tors. eta vs tors. theta energy: -99.455 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1432.641995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.641995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.241995 (E_RNA) where: Base-Base interactions energy: -794.111 where: short stacking energy: -309.320 Base-Backbone interact. energy: 0.847 local terms energy: -363.977823 where: bonds (distance) C4'-P energy: -67.499 bonds (distance) P-C4' energy: -72.386 flat angles C4'-P-C4' energy: -83.509 flat angles P-C4'-P energy: -48.587 tors. eta vs tors. theta energy: -91.997 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1331.800952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.800952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.400952 (E_RNA) where: Base-Base interactions energy: -732.479 where: short stacking energy: -286.942 Base-Backbone interact. energy: 2.656 local terms energy: -344.577174 where: bonds (distance) C4'-P energy: -77.228 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -81.720 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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1951.723503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.723503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.923503 (E_RNA) where: Base-Base interactions energy: -1108.148 where: short stacking energy: -477.387 Base-Backbone interact. energy: -1.912 local terms energy: -515.863181 where: bonds (distance) C4'-P energy: -86.436 bonds (distance) P-C4' energy: -82.927 flat angles C4'-P-C4' energy: -115.963 flat angles P-C4'-P energy: -80.623 tors. eta vs tors. theta energy: -149.914 Dist. restrs. and SS energy: -325.800 (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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1870.846401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.846401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.646401 (E_RNA) where: Base-Base interactions energy: -1088.719 where: short stacking energy: -450.644 Base-Backbone interact. energy: 0.217 local terms energy: -460.144247 where: bonds (distance) C4'-P energy: -75.127 bonds (distance) P-C4' energy: -90.423 flat angles C4'-P-C4' energy: -89.883 flat angles P-C4'-P energy: -65.287 tors. eta vs tors. theta energy: -139.425 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: 206 Temperature: 1.000000 Total energy: -1867.060869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.060869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.860869 (E_RNA) where: Base-Base interactions energy: -1080.743 where: short stacking energy: -436.828 Base-Backbone interact. energy: -0.670 local terms energy: -481.447883 where: bonds (distance) C4'-P energy: -89.923 bonds (distance) P-C4' energy: -82.507 flat angles C4'-P-C4' energy: -95.956 flat angles P-C4'-P energy: -68.335 tors. eta vs tors. theta energy: -144.727 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1833.911609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.911609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.311609 (E_RNA) where: Base-Base interactions energy: -1047.690 where: short stacking energy: -439.600 Base-Backbone interact. energy: -1.737 local terms energy: -456.884235 where: bonds (distance) C4'-P energy: -77.048 bonds (distance) P-C4' energy: -74.563 flat angles C4'-P-C4' energy: -109.034 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -135.359 Dist. restrs. and SS energy: -327.600 (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: 206 Temperature: 1.100000 Total energy: -1720.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.992821 (E_RNA) where: Base-Base interactions energy: -989.055 where: short stacking energy: -390.155 Base-Backbone interact. energy: 1.569 local terms energy: -428.506773 where: bonds (distance) C4'-P energy: -75.311 bonds (distance) P-C4' energy: -86.805 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -126.848 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: 206 Temperature: 1.150000 Total energy: -1701.296984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.296984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.296984 (E_RNA) where: Base-Base interactions energy: -977.318 where: short stacking energy: -385.088 Base-Backbone interact. energy: -3.348 local terms energy: -423.631075 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -86.807 flat angles P-C4'-P energy: -64.556 tors. eta vs tors. theta energy: -121.370 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1602.012602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.012602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.012602 (E_RNA) where: Base-Base interactions energy: -888.405 where: short stacking energy: -347.901 Base-Backbone interact. energy: 3.018 local terms energy: -428.625478 where: bonds (distance) C4'-P energy: -76.928 bonds (distance) P-C4' energy: -80.850 flat angles C4'-P-C4' energy: -88.059 flat angles P-C4'-P energy: -61.235 tors. eta vs tors. theta energy: -121.554 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1473.130245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.730245 (E_RNA) where: Base-Base interactions energy: -813.675 where: short stacking energy: -308.622 Base-Backbone interact. energy: -4.538 local terms energy: -361.516676 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -76.182 flat angles C4'-P-C4' energy: -78.467 flat angles P-C4'-P energy: -50.792 tors. eta vs tors. theta energy: -95.683 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1472.265734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.265734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.065734 (E_RNA) where: Base-Base interactions energy: -796.949 where: short stacking energy: -299.236 Base-Backbone interact. energy: 1.221 local terms energy: -372.337679 where: bonds (distance) C4'-P energy: -81.669 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -95.349 flat angles P-C4'-P energy: -55.440 tors. eta vs tors. theta energy: -82.291 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1415.271335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.271335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.471335 (E_RNA) where: Base-Base interactions energy: -779.044 where: short stacking energy: -308.997 Base-Backbone interact. energy: 0.645 local terms energy: -356.072173 where: bonds (distance) C4'-P energy: -64.798 bonds (distance) P-C4' energy: -65.558 flat angles C4'-P-C4' energy: -82.495 flat angles P-C4'-P energy: -50.116 tors. eta vs tors. theta energy: -93.106 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: 207 Temperature: 0.900000 Total energy: -1950.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.234601 (E_RNA) where: Base-Base interactions energy: -1123.862 where: short stacking energy: -470.943 Base-Backbone interact. energy: -0.876 local terms energy: -512.496066 where: bonds (distance) C4'-P energy: -88.444 bonds (distance) P-C4' energy: -84.039 flat angles C4'-P-C4' energy: -109.396 flat angles P-C4'-P energy: -73.659 tors. eta vs tors. theta energy: -156.958 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1881.803187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.803187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.403187 (E_RNA) where: Base-Base interactions energy: -1082.159 where: short stacking energy: -431.062 Base-Backbone interact. energy: 0.005 local terms energy: -479.249617 where: bonds (distance) C4'-P energy: -94.077 bonds (distance) P-C4' energy: -86.364 flat angles C4'-P-C4' energy: -88.917 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -142.579 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1882.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.137001 (E_RNA) where: Base-Base interactions energy: -1109.881 where: short stacking energy: -453.356 Base-Backbone interact. energy: -1.338 local terms energy: -470.918840 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -79.367 flat angles C4'-P-C4' energy: -101.640 flat angles P-C4'-P energy: -60.629 tors. eta vs tors. theta energy: -145.523 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: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1839.790871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.790871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.190871 (E_RNA) where: Base-Base interactions energy: -1051.810 where: short stacking energy: -419.460 Base-Backbone interact. energy: -0.256 local terms energy: -469.124914 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -73.904 flat angles C4'-P-C4' energy: -99.774 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -138.771 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: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1765.778199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.778199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.178199 (E_RNA) where: Base-Base interactions energy: -999.339 where: short stacking energy: -406.650 Base-Backbone interact. energy: 0.960 local terms energy: -466.799241 where: bonds (distance) C4'-P energy: -73.959 bonds (distance) P-C4' energy: -81.746 flat angles C4'-P-C4' energy: -100.158 flat angles P-C4'-P energy: -70.745 tors. eta vs tors. theta energy: -140.192 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: 207 Temperature: 1.150000 Total energy: -1643.951056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.951056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.551056 (E_RNA) where: Base-Base interactions energy: -931.006 where: short stacking energy: -367.668 Base-Backbone interact. energy: -1.325 local terms energy: -418.220844 where: bonds (distance) C4'-P energy: -73.262 bonds (distance) P-C4' energy: -63.235 flat angles C4'-P-C4' energy: -94.445 flat angles P-C4'-P energy: -54.986 tors. eta vs tors. theta energy: -132.292 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1617.853257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.853257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.453257 (E_RNA) where: Base-Base interactions energy: -895.127 where: short stacking energy: -362.419 Base-Backbone interact. energy: 0.775 local terms energy: -430.101744 where: bonds (distance) C4'-P energy: -73.348 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -85.664 flat angles P-C4'-P energy: -62.938 tors. eta vs tors. theta energy: -122.270 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: 207 Temperature: 1.250000 Total energy: -1510.304665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.304665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.504665 (E_RNA) where: Base-Base interactions energy: -829.906 where: short stacking energy: -316.721 Base-Backbone interact. energy: 5.359 local terms energy: -395.958105 where: bonds (distance) C4'-P energy: -62.566 bonds (distance) P-C4' energy: -85.484 flat angles C4'-P-C4' energy: -89.247 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -96.430 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: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1449.545587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.545587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.145587 (E_RNA) where: Base-Base interactions energy: -818.961 where: short stacking energy: -322.169 Base-Backbone interact. energy: 0.971 local terms energy: -329.154818 where: bonds (distance) C4'-P energy: -73.630 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -48.757 tors. eta vs tors. theta energy: -91.119 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1361.068792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.068792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.268792 (E_RNA) where: Base-Base interactions energy: -723.389 where: short stacking energy: -277.930 Base-Backbone interact. energy: 1.668 local terms energy: -367.548280 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -83.351 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -86.929 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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1947.613416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.613416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.013416 (E_RNA) where: Base-Base interactions energy: -1125.361 where: short stacking energy: -484.018 Base-Backbone interact. energy: 1.489 local terms energy: -496.141275 where: bonds (distance) C4'-P energy: -86.998 bonds (distance) P-C4' energy: -85.711 flat angles C4'-P-C4' energy: -98.373 flat angles P-C4'-P energy: -70.964 tors. eta vs tors. theta energy: -154.095 Dist. restrs. and SS energy: -327.600 (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: 208 Temperature: 0.950000 Total energy: -1871.249306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.249306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.849306 (E_RNA) where: Base-Base interactions energy: -1091.051 where: short stacking energy: -438.447 Base-Backbone interact. energy: -1.135 local terms energy: -458.663236 where: bonds (distance) C4'-P energy: -79.608 bonds (distance) P-C4' energy: -88.087 flat angles C4'-P-C4' energy: -91.377 flat angles P-C4'-P energy: -59.852 tors. eta vs tors. theta energy: -139.740 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1864.555783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.555783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.155783 (E_RNA) where: Base-Base interactions energy: -1091.864 where: short stacking energy: -451.393 Base-Backbone interact. energy: -0.851 local terms energy: -469.440736 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -80.686 flat angles C4'-P-C4' energy: -93.900 flat angles P-C4'-P energy: -51.827 tors. eta vs tors. theta energy: -160.130 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1867.573508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.573508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.173508 (E_RNA) where: Base-Base interactions energy: -1072.281 where: short stacking energy: -445.625 Base-Backbone interact. energy: 5.078 local terms energy: -488.971087 where: bonds (distance) C4'-P energy: -85.987 bonds (distance) P-C4' energy: -100.746 flat angles C4'-P-C4' energy: -101.769 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -139.600 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1764.065332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.065332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.265332 (E_RNA) where: Base-Base interactions energy: -1014.581 where: short stacking energy: -399.627 Base-Backbone interact. energy: 0.396 local terms energy: -442.080476 where: bonds (distance) C4'-P energy: -77.914 bonds (distance) P-C4' energy: -75.399 flat angles C4'-P-C4' energy: -96.409 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -136.734 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: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1698.189943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.189943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.989943 (E_RNA) where: Base-Base interactions energy: -965.204 where: short stacking energy: -396.010 Base-Backbone interact. energy: 0.800 local terms energy: -411.586107 where: bonds (distance) C4'-P energy: -66.819 bonds (distance) P-C4' energy: -69.425 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -137.380 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1648.894512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.894512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.494512 (E_RNA) where: Base-Base interactions energy: -931.564 where: short stacking energy: -390.751 Base-Backbone interact. energy: -0.095 local terms energy: -423.835707 where: bonds (distance) C4'-P energy: -75.386 bonds (distance) P-C4' energy: -84.821 flat angles C4'-P-C4' energy: -96.974 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -119.573 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: 208 Temperature: 1.250000 Total energy: -1513.740375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.740375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.740375 (E_RNA) where: Base-Base interactions energy: -858.426 where: short stacking energy: -352.707 Base-Backbone interact. energy: -1.844 local terms energy: -356.470513 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -89.255 flat angles P-C4'-P energy: -48.846 tors. eta vs tors. theta energy: -93.605 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1415.587706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.587706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.787706 (E_RNA) where: Base-Base interactions energy: -784.229 where: short stacking energy: -280.927 Base-Backbone interact. energy: 1.717 local terms energy: -334.275223 where: bonds (distance) C4'-P energy: -76.588 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -76.805 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -82.684 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: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1376.443998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.443998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.043998 (E_RNA) where: Base-Base interactions energy: -746.813 where: short stacking energy: -284.856 Base-Backbone interact. energy: 3.137 local terms energy: -366.368412 where: bonds (distance) C4'-P energy: -80.838 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -75.757 flat angles P-C4'-P energy: -50.647 tors. eta vs tors. theta energy: -86.565 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: 209 Temperature: 0.900000 Total energy: -1938.733605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.733605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.733605 (E_RNA) where: Base-Base interactions energy: -1119.921 where: short stacking energy: -465.454 Base-Backbone interact. energy: -0.057 local terms energy: -494.755405 where: bonds (distance) C4'-P energy: -94.448 bonds (distance) P-C4' energy: -87.962 flat angles C4'-P-C4' energy: -100.610 flat angles P-C4'-P energy: -60.856 tors. eta vs tors. theta energy: -150.881 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1891.883768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.883768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.283768 (E_RNA) where: Base-Base interactions energy: -1105.101 where: short stacking energy: -447.891 Base-Backbone interact. energy: -1.158 local terms energy: -467.024637 where: bonds (distance) C4'-P energy: -84.357 bonds (distance) P-C4' energy: -86.754 flat angles C4'-P-C4' energy: -96.265 flat angles P-C4'-P energy: -59.931 tors. eta vs tors. theta energy: -139.718 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: 209 Temperature: 1.000000 Total energy: -1848.415985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.415985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.015985 (E_RNA) where: Base-Base interactions energy: -1072.674 where: short stacking energy: -452.958 Base-Backbone interact. energy: 2.387 local terms energy: -466.729558 where: bonds (distance) C4'-P energy: -87.363 bonds (distance) P-C4' energy: -80.747 flat angles C4'-P-C4' energy: -91.149 flat angles P-C4'-P energy: -56.575 tors. eta vs tors. theta energy: -150.896 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1862.794115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.394115 (E_RNA) where: Base-Base interactions energy: -1075.176 where: short stacking energy: -447.712 Base-Backbone interact. energy: 2.025 local terms energy: -478.242535 where: bonds (distance) C4'-P energy: -83.076 bonds (distance) P-C4' energy: -86.268 flat angles C4'-P-C4' energy: -100.724 flat angles P-C4'-P energy: -67.699 tors. eta vs tors. theta energy: -140.476 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: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1777.054304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.054304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.254304 (E_RNA) where: Base-Base interactions energy: -997.040 where: short stacking energy: -409.663 Base-Backbone interact. energy: 0.095 local terms energy: -463.309937 where: bonds (distance) C4'-P energy: -70.643 bonds (distance) P-C4' energy: -91.714 flat angles C4'-P-C4' energy: -95.673 flat angles P-C4'-P energy: -70.555 tors. eta vs tors. theta energy: -134.725 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1700.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.616627 (E_RNA) where: Base-Base interactions energy: -971.698 where: short stacking energy: -381.554 Base-Backbone interact. energy: 1.774 local terms energy: -413.691905 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -75.280 flat angles C4'-P-C4' energy: -92.954 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -124.688 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: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1662.920389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.920389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.720389 (E_RNA) where: Base-Base interactions energy: -925.110 where: short stacking energy: -360.742 Base-Backbone interact. energy: -0.045 local terms energy: -406.564671 where: bonds (distance) C4'-P energy: -70.324 bonds (distance) P-C4' energy: -81.053 flat angles C4'-P-C4' energy: -88.975 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -121.582 Dist. restrs. and SS energy: -331.200 (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: 209 Temperature: 1.250000 Total energy: -1529.357708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.357708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.357708 (E_RNA) where: Base-Base interactions energy: -838.229 where: short stacking energy: -335.690 Base-Backbone interact. energy: -1.723 local terms energy: -383.406452 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -81.493 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -96.012 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1436.495620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.495620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.895620 (E_RNA) where: Base-Base interactions energy: -803.567 where: short stacking energy: -312.440 Base-Backbone interact. energy: 1.266 local terms energy: -351.594440 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -55.455 flat angles C4'-P-C4' energy: -87.445 flat angles P-C4'-P energy: -51.301 tors. eta vs tors. theta energy: -89.379 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: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1408.815700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.815700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.015700 (E_RNA) where: Base-Base interactions energy: -773.676 where: short stacking energy: -305.747 Base-Backbone interact. energy: 5.493 local terms energy: -359.832053 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -99.338 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: 210 Temperature: 0.900000 Total energy: -1955.679349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.679349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.879349 (E_RNA) where: Base-Base interactions energy: -1124.543 where: short stacking energy: -471.248 Base-Backbone interact. energy: -0.899 local terms energy: -504.438048 where: bonds (distance) C4'-P energy: -80.727 bonds (distance) P-C4' energy: -91.194 flat angles C4'-P-C4' energy: -106.318 flat angles P-C4'-P energy: -69.060 tors. eta vs tors. theta energy: -157.138 Dist. restrs. and SS energy: -325.800 (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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1896.223670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.223670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.423670 (E_RNA) where: Base-Base interactions energy: -1110.224 where: short stacking energy: -462.763 Base-Backbone interact. energy: -2.647 local terms energy: -466.553048 where: bonds (distance) C4'-P energy: -88.749 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -103.250 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -142.723 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1864.210463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.210463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.210463 (E_RNA) where: Base-Base interactions energy: -1091.507 where: short stacking energy: -434.924 Base-Backbone interact. energy: 0.478 local terms energy: -458.181634 where: bonds (distance) C4'-P energy: -72.118 bonds (distance) P-C4' energy: -78.144 flat angles C4'-P-C4' energy: -92.005 flat angles P-C4'-P energy: -66.837 tors. eta vs tors. theta energy: -149.078 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: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1867.589324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.589324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.789324 (E_RNA) where: Base-Base interactions energy: -1074.021 where: short stacking energy: -433.986 Base-Backbone interact. energy: -1.915 local terms energy: -474.853562 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -83.187 flat angles C4'-P-C4' energy: -100.186 flat angles P-C4'-P energy: -72.026 tors. eta vs tors. theta energy: -144.058 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: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1771.913091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.913091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.513091 (E_RNA) where: Base-Base interactions energy: -1014.024 where: short stacking energy: -423.342 Base-Backbone interact. energy: 0.626 local terms energy: -447.115204 where: bonds (distance) C4'-P energy: -69.495 bonds (distance) P-C4' energy: -73.316 flat angles C4'-P-C4' energy: -103.223 flat angles P-C4'-P energy: -68.629 tors. eta vs tors. theta energy: -132.452 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: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1660.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.055057 (E_RNA) where: Base-Base interactions energy: -942.926 where: short stacking energy: -362.994 Base-Backbone interact. energy: -0.257 local terms energy: -414.872540 where: bonds (distance) C4'-P energy: -70.520 bonds (distance) P-C4' energy: -79.739 flat angles C4'-P-C4' energy: -94.520 flat angles P-C4'-P energy: -56.013 tors. eta vs tors. theta energy: -114.080 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: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1670.434482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.434482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.034482 (E_RNA) where: Base-Base interactions energy: -937.453 where: short stacking energy: -373.956 Base-Backbone interact. energy: 3.729 local terms energy: -434.311266 where: bonds (distance) C4'-P energy: -79.977 bonds (distance) P-C4' energy: -66.948 flat angles C4'-P-C4' energy: -98.507 flat angles P-C4'-P energy: -63.451 tors. eta vs tors. theta energy: -125.429 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1502.300113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.300113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.700113 (E_RNA) where: Base-Base interactions energy: -857.935 where: short stacking energy: -342.149 Base-Backbone interact. energy: 1.918 local terms energy: -363.683208 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -75.897 flat angles C4'-P-C4' energy: -83.087 flat angles P-C4'-P energy: -54.223 tors. eta vs tors. theta energy: -103.163 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: 210 Temperature: 1.300000 Total energy: -1490.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.059558 (E_RNA) where: Base-Base interactions energy: -833.821 where: short stacking energy: -336.510 Base-Backbone interact. energy: 1.236 local terms energy: -357.474978 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -67.087 flat angles C4'-P-C4' energy: -81.025 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -89.176 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1453.011608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.011608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.811608 (E_RNA) where: Base-Base interactions energy: -809.627 where: short stacking energy: -318.988 Base-Backbone interact. energy: -0.196 local terms energy: -347.988228 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -69.862 flat angles C4'-P-C4' energy: -77.375 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -94.640 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1952.129368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.129368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.129368 (E_RNA) where: Base-Base interactions energy: -1115.281 where: short stacking energy: -472.380 Base-Backbone interact. energy: -0.930 local terms energy: -511.918019 where: bonds (distance) C4'-P energy: -97.838 bonds (distance) P-C4' energy: -99.051 flat angles C4'-P-C4' energy: -98.588 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -151.499 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1907.122747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.122747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.522747 (E_RNA) where: Base-Base interactions energy: -1079.343 where: short stacking energy: -443.130 Base-Backbone interact. energy: -3.825 local terms energy: -496.354955 where: bonds (distance) C4'-P energy: -88.214 bonds (distance) P-C4' energy: -82.815 flat angles C4'-P-C4' energy: -104.996 flat angles P-C4'-P energy: -70.182 tors. eta vs tors. theta energy: -150.149 Dist. restrs. and SS energy: -327.600 (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: 211 Temperature: 1.000000 Total energy: -1866.567847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.567847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.767847 (E_RNA) where: Base-Base interactions energy: -1073.424 where: short stacking energy: -450.273 Base-Backbone interact. energy: -0.974 local terms energy: -484.370378 where: bonds (distance) C4'-P energy: -76.363 bonds (distance) P-C4' energy: -91.264 flat angles C4'-P-C4' energy: -99.725 flat angles P-C4'-P energy: -67.579 tors. eta vs tors. theta energy: -149.440 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1894.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.147706 (E_RNA) where: Base-Base interactions energy: -1081.829 where: short stacking energy: -449.888 Base-Backbone interact. energy: -2.531 local terms energy: -485.788100 where: bonds (distance) C4'-P energy: -91.280 bonds (distance) P-C4' energy: -75.488 flat angles C4'-P-C4' energy: -99.665 flat angles P-C4'-P energy: -72.058 tors. eta vs tors. theta energy: -147.298 Dist. restrs. and SS energy: -324.000 (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: 211 Temperature: 1.100000 Total energy: -1746.384413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.384413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.384413 (E_RNA) where: Base-Base interactions energy: -999.816 where: short stacking energy: -410.090 Base-Backbone interact. energy: 1.238 local terms energy: -441.806963 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -78.084 flat angles C4'-P-C4' energy: -93.784 flat angles P-C4'-P energy: -66.732 tors. eta vs tors. theta energy: -134.060 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1671.262859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.262859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.662859 (E_RNA) where: Base-Base interactions energy: -938.016 where: short stacking energy: -386.360 Base-Backbone interact. energy: 5.297 local terms energy: -437.943736 where: bonds (distance) C4'-P energy: -85.186 bonds (distance) P-C4' energy: -85.956 flat angles C4'-P-C4' energy: -81.587 flat angles P-C4'-P energy: -67.753 tors. eta vs tors. theta energy: -117.461 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1677.800819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.800819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.000819 (E_RNA) where: Base-Base interactions energy: -943.551 where: short stacking energy: -388.918 Base-Backbone interact. energy: 1.230 local terms energy: -427.679104 where: bonds (distance) C4'-P energy: -97.529 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -124.180 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1489.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.733838 (E_RNA) where: Base-Base interactions energy: -787.868 where: short stacking energy: -295.280 Base-Backbone interact. energy: 0.378 local terms energy: -389.243819 where: bonds (distance) C4'-P energy: -73.195 bonds (distance) P-C4' energy: -75.492 flat angles C4'-P-C4' energy: -83.236 flat angles P-C4'-P energy: -59.337 tors. eta vs tors. theta energy: -97.984 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1458.780147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.780147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.580147 (E_RNA) where: Base-Base interactions energy: -801.017 where: short stacking energy: -339.772 Base-Backbone interact. energy: -1.061 local terms energy: -370.502710 where: bonds (distance) C4'-P energy: -77.157 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -82.713 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -104.417 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1400.757855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.757855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.157855 (E_RNA) where: Base-Base interactions energy: -779.433 where: short stacking energy: -307.329 Base-Backbone interact. energy: -3.053 local terms energy: -335.671502 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -77.849 flat angles P-C4'-P energy: -46.362 tors. eta vs tors. theta energy: -89.662 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: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1968.770605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.770605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.370605 (E_RNA) where: Base-Base interactions energy: -1124.472 where: short stacking energy: -479.796 Base-Backbone interact. energy: 0.437 local terms energy: -515.336272 where: bonds (distance) C4'-P energy: -80.415 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -112.771 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -158.234 Dist. restrs. and SS energy: -329.400 (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: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1917.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.537521 (E_RNA) where: Base-Base interactions energy: -1111.122 where: short stacking energy: -443.327 Base-Backbone interact. energy: -0.481 local terms energy: -492.933971 where: bonds (distance) C4'-P energy: -90.083 bonds (distance) P-C4' energy: -93.554 flat angles C4'-P-C4' energy: -95.317 flat angles P-C4'-P energy: -64.957 tors. eta vs tors. theta energy: -149.023 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1919.390439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.390439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.190439 (E_RNA) where: Base-Base interactions energy: -1097.208 where: short stacking energy: -450.733 Base-Backbone interact. energy: -1.642 local terms energy: -498.340176 where: bonds (distance) C4'-P energy: -88.954 bonds (distance) P-C4' energy: -86.166 flat angles C4'-P-C4' energy: -103.759 flat angles P-C4'-P energy: -68.388 tors. eta vs tors. theta energy: -151.073 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1863.774814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.774814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.374814 (E_RNA) where: Base-Base interactions energy: -1083.892 where: short stacking energy: -440.939 Base-Backbone interact. energy: 1.003 local terms energy: -460.486068 where: bonds (distance) C4'-P energy: -75.859 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -99.249 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -146.486 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1737.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.370771 (E_RNA) where: Base-Base interactions energy: -985.735 where: short stacking energy: -407.418 Base-Backbone interact. energy: 3.693 local terms energy: -447.329388 where: bonds (distance) C4'-P energy: -78.601 bonds (distance) P-C4' energy: -89.666 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -67.468 tors. eta vs tors. theta energy: -122.960 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1737.229114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.229114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.829114 (E_RNA) where: Base-Base interactions energy: -984.924 where: short stacking energy: -395.168 Base-Backbone interact. energy: -1.030 local terms energy: -439.875233 where: bonds (distance) C4'-P energy: -80.190 bonds (distance) P-C4' energy: -83.153 flat angles C4'-P-C4' energy: -96.579 flat angles P-C4'-P energy: -57.443 tors. eta vs tors. theta energy: -122.510 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1691.019626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.019626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.019626 (E_RNA) where: Base-Base interactions energy: -941.038 where: short stacking energy: -406.726 Base-Backbone interact. energy: -1.275 local terms energy: -442.706424 where: bonds (distance) C4'-P energy: -66.287 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -96.366 flat angles P-C4'-P energy: -54.803 tors. eta vs tors. theta energy: -145.253 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1467.154917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.154917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.554917 (E_RNA) where: Base-Base interactions energy: -835.378 where: short stacking energy: -318.649 Base-Backbone interact. energy: -1.311 local terms energy: -329.866837 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -91.790 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: 212 Temperature: 1.300000 Total energy: -1511.814006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.814006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.214006 (E_RNA) where: Base-Base interactions energy: -845.999 where: short stacking energy: -332.579 Base-Backbone interact. energy: -1.969 local terms energy: -390.245872 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -73.125 flat angles C4'-P-C4' energy: -78.259 flat angles P-C4'-P energy: -52.095 tors. eta vs tors. theta energy: -110.691 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: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1431.090337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.090337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.690337 (E_RNA) where: Base-Base interactions energy: -814.857 where: short stacking energy: -327.506 Base-Backbone interact. energy: 0.381 local terms energy: -341.214380 where: bonds (distance) C4'-P energy: -71.159 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -77.662 flat angles P-C4'-P energy: -46.388 tors. eta vs tors. theta energy: -89.555 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: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1948.055884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.055884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.055884 (E_RNA) where: Base-Base interactions energy: -1133.148 where: short stacking energy: -492.544 Base-Backbone interact. energy: -1.718 local terms energy: -489.189571 where: bonds (distance) C4'-P energy: -93.161 bonds (distance) P-C4' energy: -82.600 flat angles C4'-P-C4' energy: -106.035 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -154.132 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1907.185099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.185099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.785099 (E_RNA) where: Base-Base interactions energy: -1114.407 where: short stacking energy: -451.803 Base-Backbone interact. energy: 0.246 local terms energy: -481.624138 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -88.524 flat angles C4'-P-C4' energy: -90.099 flat angles P-C4'-P energy: -68.137 tors. eta vs tors. theta energy: -144.711 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1912.024417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.024417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.224417 (E_RNA) where: Base-Base interactions energy: -1097.541 where: short stacking energy: -459.315 Base-Backbone interact. energy: 0.269 local terms energy: -497.952224 where: bonds (distance) C4'-P energy: -87.273 bonds (distance) P-C4' energy: -95.591 flat angles C4'-P-C4' energy: -98.573 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -147.148 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: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1781.373445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.373445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.373445 (E_RNA) where: Base-Base interactions energy: -1038.453 where: short stacking energy: -419.660 Base-Backbone interact. energy: 2.639 local terms energy: -448.559371 where: bonds (distance) C4'-P energy: -83.026 bonds (distance) P-C4' energy: -80.728 flat angles C4'-P-C4' energy: -89.148 flat angles P-C4'-P energy: -64.870 tors. eta vs tors. theta energy: -130.788 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: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1807.030170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.030170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.630170 (E_RNA) where: Base-Base interactions energy: -1041.243 where: short stacking energy: -409.282 Base-Backbone interact. energy: -1.315 local terms energy: -462.072294 where: bonds (distance) C4'-P energy: -84.394 bonds (distance) P-C4' energy: -75.918 flat angles C4'-P-C4' energy: -101.416 flat angles P-C4'-P energy: -68.274 tors. eta vs tors. theta energy: -132.069 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1730.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.749643 (E_RNA) where: Base-Base interactions energy: -967.844 where: short stacking energy: -374.583 Base-Backbone interact. energy: -1.029 local terms energy: -442.876364 where: bonds (distance) C4'-P energy: -82.065 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -97.550 flat angles P-C4'-P energy: -70.138 tors. eta vs tors. theta energy: -123.110 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1723.630927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.630927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.430927 (E_RNA) where: Base-Base interactions energy: -993.366 where: short stacking energy: -392.718 Base-Backbone interact. energy: 0.387 local terms energy: -408.451243 where: bonds (distance) C4'-P energy: -66.340 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -85.257 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -127.101 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1543.692130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.692130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.292130 (E_RNA) where: Base-Base interactions energy: -851.971 where: short stacking energy: -337.109 Base-Backbone interact. energy: -0.925 local terms energy: -397.395898 where: bonds (distance) C4'-P energy: -64.720 bonds (distance) P-C4' energy: -86.793 flat angles C4'-P-C4' energy: -91.164 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -102.901 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1502.137867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.137867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.937867 (E_RNA) where: Base-Base interactions energy: -846.453 where: short stacking energy: -345.902 Base-Backbone interact. energy: -1.126 local terms energy: -368.359074 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -76.901 flat angles C4'-P-C4' energy: -75.585 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -94.323 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1391.717481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.717481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.717481 (E_RNA) where: Base-Base interactions energy: -783.708 where: short stacking energy: -311.320 Base-Backbone interact. energy: -1.160 local terms energy: -327.849218 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -68.143 flat angles C4'-P-C4' energy: -66.678 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -91.471 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: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1952.282070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.282070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.682070 (E_RNA) where: Base-Base interactions energy: -1140.058 where: short stacking energy: -491.124 Base-Backbone interact. energy: -1.193 local terms energy: -501.431424 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -72.705 flat angles C4'-P-C4' energy: -107.098 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -154.537 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1923.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.054985 (E_RNA) where: Base-Base interactions energy: -1114.386 where: short stacking energy: -452.198 Base-Backbone interact. energy: -1.579 local terms energy: -485.090649 where: bonds (distance) C4'-P energy: -84.014 bonds (distance) P-C4' energy: -85.847 flat angles C4'-P-C4' energy: -97.033 flat angles P-C4'-P energy: -68.791 tors. eta vs tors. theta energy: -149.406 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1882.615228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.615228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.215228 (E_RNA) where: Base-Base interactions energy: -1088.395 where: short stacking energy: -454.699 Base-Backbone interact. energy: -1.103 local terms energy: -472.718190 where: bonds (distance) C4'-P energy: -84.226 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -103.219 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -149.470 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1758.281584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.281584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.281584 (E_RNA) where: Base-Base interactions energy: -1012.944 where: short stacking energy: -408.921 Base-Backbone interact. energy: 1.598 local terms energy: -431.935970 where: bonds (distance) C4'-P energy: -86.001 bonds (distance) P-C4' energy: -74.427 flat angles C4'-P-C4' energy: -87.872 flat angles P-C4'-P energy: -53.871 tors. eta vs tors. theta energy: -129.765 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: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1801.025537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.025537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.025537 (E_RNA) where: Base-Base interactions energy: -1038.114 where: short stacking energy: -408.876 Base-Backbone interact. energy: -1.221 local terms energy: -446.690988 where: bonds (distance) C4'-P energy: -82.469 bonds (distance) P-C4' energy: -76.892 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -55.230 tors. eta vs tors. theta energy: -139.655 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1664.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.733370 (E_RNA) where: Base-Base interactions energy: -939.657 where: short stacking energy: -377.929 Base-Backbone interact. energy: 2.159 local terms energy: -423.234904 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -87.614 flat angles P-C4'-P energy: -67.581 tors. eta vs tors. theta energy: -121.436 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1716.731959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.731959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.731959 (E_RNA) where: Base-Base interactions energy: -984.780 where: short stacking energy: -379.648 Base-Backbone interact. energy: 2.130 local terms energy: -419.082242 where: bonds (distance) C4'-P energy: -76.197 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -91.264 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -134.472 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1548.865402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.865402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.465402 (E_RNA) where: Base-Base interactions energy: -868.657 where: short stacking energy: -335.962 Base-Backbone interact. energy: -2.080 local terms energy: -366.728835 where: bonds (distance) C4'-P energy: -71.059 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -74.699 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -101.004 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: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1480.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.508928 (E_RNA) where: Base-Base interactions energy: -812.736 where: short stacking energy: -307.820 Base-Backbone interact. energy: -2.783 local terms energy: -362.990058 where: bonds (distance) C4'-P energy: -72.379 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -75.159 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -92.608 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1432.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.569534 (E_RNA) where: Base-Base interactions energy: -791.791 where: short stacking energy: -305.689 Base-Backbone interact. energy: -1.555 local terms energy: -346.222927 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -61.091 tors. eta vs tors. theta energy: -91.132 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1932.061226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.061226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.061226 (E_RNA) where: Base-Base interactions energy: -1096.972 where: short stacking energy: -469.668 Base-Backbone interact. energy: 1.075 local terms energy: -512.163885 where: bonds (distance) C4'-P energy: -85.199 bonds (distance) P-C4' energy: -94.812 flat angles C4'-P-C4' energy: -101.160 flat angles P-C4'-P energy: -78.341 tors. eta vs tors. theta energy: -152.652 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1906.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.879293 (E_RNA) where: Base-Base interactions energy: -1110.017 where: short stacking energy: -471.865 Base-Backbone interact. energy: 3.754 local terms energy: -472.616566 where: bonds (distance) C4'-P energy: -85.513 bonds (distance) P-C4' energy: -78.502 flat angles C4'-P-C4' energy: -98.242 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -145.709 Dist. restrs. and SS energy: -327.600 (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: 215 Temperature: 1.000000 Total energy: -1882.533252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.533252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.333252 (E_RNA) where: Base-Base interactions energy: -1060.529 where: short stacking energy: -448.962 Base-Backbone interact. energy: -2.637 local terms energy: -488.167435 where: bonds (distance) C4'-P energy: -88.643 bonds (distance) P-C4' energy: -79.069 flat angles C4'-P-C4' energy: -106.103 flat angles P-C4'-P energy: -68.212 tors. eta vs tors. theta energy: -146.140 Dist. restrs. and SS energy: -331.200 (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: 215 Temperature: 1.050000 Total energy: -1829.839333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.839333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.639333 (E_RNA) where: Base-Base interactions energy: -1063.077 where: short stacking energy: -439.580 Base-Backbone interact. energy: 0.408 local terms energy: -453.970071 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -80.445 flat angles C4'-P-C4' energy: -93.942 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -138.481 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1748.777131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.777131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.377131 (E_RNA) where: Base-Base interactions energy: -1010.628 where: short stacking energy: -401.224 Base-Backbone interact. energy: -0.423 local terms energy: -444.326217 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -81.931 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -128.972 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: 215 Temperature: 1.150000 Total energy: -1754.967040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.967040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.567040 (E_RNA) where: Base-Base interactions energy: -1008.489 where: short stacking energy: -421.248 Base-Backbone interact. energy: 2.281 local terms energy: -437.358631 where: bonds (distance) C4'-P energy: -62.981 bonds (distance) P-C4' energy: -78.655 flat angles C4'-P-C4' energy: -97.434 flat angles P-C4'-P energy: -57.274 tors. eta vs tors. theta energy: -141.014 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1621.763451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.763451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.163451 (E_RNA) where: Base-Base interactions energy: -899.548 where: short stacking energy: -345.159 Base-Backbone interact. energy: 0.304 local terms energy: -403.918886 where: bonds (distance) C4'-P energy: -81.690 bonds (distance) P-C4' energy: -76.414 flat angles C4'-P-C4' energy: -87.802 flat angles P-C4'-P energy: -46.671 tors. eta vs tors. theta energy: -111.341 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1515.723075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.723075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.123075 (E_RNA) where: Base-Base interactions energy: -820.367 where: short stacking energy: -322.941 Base-Backbone interact. energy: 1.128 local terms energy: -386.884179 where: bonds (distance) C4'-P energy: -86.898 bonds (distance) P-C4' energy: -72.552 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -105.787 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: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1604.055710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.055710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.855710 (E_RNA) where: Base-Base interactions energy: -911.725 where: short stacking energy: -339.384 Base-Backbone interact. energy: -2.113 local terms energy: -386.017729 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -75.525 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -116.278 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1448.819711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.819711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.419711 (E_RNA) where: Base-Base interactions energy: -778.317 where: short stacking energy: -310.640 Base-Backbone interact. energy: 1.180 local terms energy: -378.282830 where: bonds (distance) C4'-P energy: -80.497 bonds (distance) P-C4' energy: -72.882 flat angles C4'-P-C4' energy: -69.644 flat angles P-C4'-P energy: -52.725 tors. eta vs tors. theta energy: -102.535 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1948.378677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.378677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.378677 (E_RNA) where: Base-Base interactions energy: -1130.086 where: short stacking energy: -455.148 Base-Backbone interact. energy: -0.676 local terms energy: -493.616540 where: bonds (distance) C4'-P energy: -96.524 bonds (distance) P-C4' energy: -83.248 flat angles C4'-P-C4' energy: -101.720 flat angles P-C4'-P energy: -58.254 tors. eta vs tors. theta energy: -153.871 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1927.145755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.145755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.345755 (E_RNA) where: Base-Base interactions energy: -1091.175 where: short stacking energy: -456.266 Base-Backbone interact. energy: -2.698 local terms energy: -507.473422 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -108.197 flat angles P-C4'-P energy: -71.745 tors. eta vs tors. theta energy: -155.439 Dist. restrs. and SS energy: -325.800 (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: 216 Temperature: 1.000000 Total energy: -1872.315400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.315400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.115400 (E_RNA) where: Base-Base interactions energy: -1076.038 where: short stacking energy: -418.029 Base-Backbone interact. energy: -2.418 local terms energy: -471.658716 where: bonds (distance) C4'-P energy: -89.854 bonds (distance) P-C4' energy: -90.195 flat angles C4'-P-C4' energy: -89.172 flat angles P-C4'-P energy: -71.393 tors. eta vs tors. theta energy: -131.044 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: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1823.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.153706 (E_RNA) where: Base-Base interactions energy: -1054.073 where: short stacking energy: -432.384 Base-Backbone interact. energy: 0.259 local terms energy: -460.339293 where: bonds (distance) C4'-P energy: -79.355 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -96.068 flat angles P-C4'-P energy: -68.722 tors. eta vs tors. theta energy: -143.294 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1793.526641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.526641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.126641 (E_RNA) where: Base-Base interactions energy: -1027.066 where: short stacking energy: -433.575 Base-Backbone interact. energy: 2.760 local terms energy: -448.820570 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -78.338 flat angles C4'-P-C4' energy: -99.186 flat angles P-C4'-P energy: -63.511 tors. eta vs tors. theta energy: -144.895 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1675.576623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.576623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.176623 (E_RNA) where: Base-Base interactions energy: -959.649 where: short stacking energy: -398.918 Base-Backbone interact. energy: -2.045 local terms energy: -411.482854 where: bonds (distance) C4'-P energy: -72.308 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -90.055 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -126.674 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1603.902112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.902112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.502112 (E_RNA) where: Base-Base interactions energy: -927.025 where: short stacking energy: -333.192 Base-Backbone interact. energy: 5.066 local terms energy: -370.542925 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -62.007 flat angles C4'-P-C4' energy: -85.634 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -109.254 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1570.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.164598 (E_RNA) where: Base-Base interactions energy: -875.513 where: short stacking energy: -361.986 Base-Backbone interact. energy: 0.227 local terms energy: -397.878527 where: bonds (distance) C4'-P energy: -73.465 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -87.639 flat angles P-C4'-P energy: -55.113 tors. eta vs tors. theta energy: -106.488 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1612.604376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.604376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.004376 (E_RNA) where: Base-Base interactions energy: -934.035 where: short stacking energy: -361.166 Base-Backbone interact. energy: 0.841 local terms energy: -369.809727 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -74.133 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -112.338 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1391.846708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.846708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.646708 (E_RNA) where: Base-Base interactions energy: -752.259 where: short stacking energy: -301.815 Base-Backbone interact. energy: 0.624 local terms energy: -345.012615 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -86.749 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1954.145654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.145654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.145654 (E_RNA) where: Base-Base interactions energy: -1128.981 where: short stacking energy: -468.528 Base-Backbone interact. energy: 1.541 local terms energy: -511.705117 where: bonds (distance) C4'-P energy: -92.281 bonds (distance) P-C4' energy: -91.065 flat angles C4'-P-C4' energy: -105.294 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -154.924 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1919.003053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.003053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.203053 (E_RNA) where: Base-Base interactions energy: -1100.437 where: short stacking energy: -458.499 Base-Backbone interact. energy: -3.151 local terms energy: -489.615353 where: bonds (distance) C4'-P energy: -92.119 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -153.122 Dist. restrs. and SS energy: -325.800 (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: 217 Temperature: 1.000000 Total energy: -1879.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.681933 (E_RNA) where: Base-Base interactions energy: -1062.145 where: short stacking energy: -430.119 Base-Backbone interact. energy: 1.386 local terms energy: -490.923606 where: bonds (distance) C4'-P energy: -88.546 bonds (distance) P-C4' energy: -88.075 flat angles C4'-P-C4' energy: -107.044 flat angles P-C4'-P energy: -66.450 tors. eta vs tors. theta energy: -140.809 Dist. restrs. and SS energy: -327.600 (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: 217 Temperature: 1.050000 Total energy: -1869.007295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.007295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.207295 (E_RNA) where: Base-Base interactions energy: -1090.067 where: short stacking energy: -452.130 Base-Backbone interact. energy: -2.275 local terms energy: -459.865410 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -86.776 flat angles C4'-P-C4' energy: -87.992 flat angles P-C4'-P energy: -73.906 tors. eta vs tors. theta energy: -139.460 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1802.070814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.070814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.670814 (E_RNA) where: Base-Base interactions energy: -1008.622 where: short stacking energy: -416.192 Base-Backbone interact. energy: 0.288 local terms energy: -473.336060 where: bonds (distance) C4'-P energy: -94.038 bonds (distance) P-C4' energy: -75.562 flat angles C4'-P-C4' energy: -102.243 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -141.878 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: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1678.560993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.560993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.760993 (E_RNA) where: Base-Base interactions energy: -958.045 where: short stacking energy: -378.834 Base-Backbone interact. energy: 3.175 local terms energy: -433.890443 where: bonds (distance) C4'-P energy: -72.743 bonds (distance) P-C4' energy: -88.576 flat angles C4'-P-C4' energy: -92.842 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -122.317 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: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1625.129704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.529704 (E_RNA) where: Base-Base interactions energy: -922.525 where: short stacking energy: -359.317 Base-Backbone interact. energy: -0.439 local terms energy: -410.565375 where: bonds (distance) C4'-P energy: -71.670 bonds (distance) P-C4' energy: -73.307 flat angles C4'-P-C4' energy: -92.948 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -107.761 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: 217 Temperature: 1.250000 Total energy: -1585.378046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.378046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.778046 (E_RNA) where: Base-Base interactions energy: -879.993 where: short stacking energy: -345.083 Base-Backbone interact. energy: 7.303 local terms energy: -412.087804 where: bonds (distance) C4'-P energy: -84.175 bonds (distance) P-C4' energy: -74.299 flat angles C4'-P-C4' energy: -86.943 flat angles P-C4'-P energy: -56.737 tors. eta vs tors. theta energy: -109.934 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1474.581441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.581441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.981441 (E_RNA) where: Base-Base interactions energy: -820.333 where: short stacking energy: -323.303 Base-Backbone interact. energy: 1.722 local terms energy: -346.371069 where: bonds (distance) C4'-P energy: -58.002 bonds (distance) P-C4' energy: -72.504 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -113.371 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: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1409.248377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.248377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.648377 (E_RNA) where: Base-Base interactions energy: -772.303 where: short stacking energy: -274.685 Base-Backbone interact. energy: 0.481 local terms energy: -336.827283 where: bonds (distance) C4'-P energy: -69.957 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -75.135 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -67.582 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1953.667203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.667203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.667203 (E_RNA) where: Base-Base interactions energy: -1120.270 where: short stacking energy: -470.971 Base-Backbone interact. energy: -2.418 local terms energy: -506.979281 where: bonds (distance) C4'-P energy: -80.869 bonds (distance) P-C4' energy: -95.437 flat angles C4'-P-C4' energy: -106.751 flat angles P-C4'-P energy: -72.491 tors. eta vs tors. theta energy: -151.432 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1929.309792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.309792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.309792 (E_RNA) where: Base-Base interactions energy: -1117.500 where: short stacking energy: -457.044 Base-Backbone interact. energy: -2.388 local terms energy: -485.421105 where: bonds (distance) C4'-P energy: -85.677 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -93.565 flat angles P-C4'-P energy: -66.640 tors. eta vs tors. theta energy: -152.913 Dist. restrs. and SS energy: -324.000 (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: 218 Temperature: 1.000000 Total energy: -1869.119917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.119917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.719917 (E_RNA) where: Base-Base interactions energy: -1080.784 where: short stacking energy: -431.806 Base-Backbone interact. energy: -2.120 local terms energy: -456.815925 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -87.356 flat angles C4'-P-C4' energy: -96.692 flat angles P-C4'-P energy: -55.248 tors. eta vs tors. theta energy: -141.277 Dist. restrs. and SS energy: -329.400 (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: 218 Temperature: 1.050000 Total energy: -1851.288563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.288563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.088563 (E_RNA) where: Base-Base interactions energy: -1066.071 where: short stacking energy: -441.599 Base-Backbone interact. energy: 1.133 local terms energy: -464.149665 where: bonds (distance) C4'-P energy: -85.585 bonds (distance) P-C4' energy: -82.908 flat angles C4'-P-C4' energy: -101.020 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -139.408 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: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1773.786543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.786543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.986543 (E_RNA) where: Base-Base interactions energy: -1015.050 where: short stacking energy: -438.186 Base-Backbone interact. energy: -0.079 local terms energy: -441.856564 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -90.523 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -65.123 tors. eta vs tors. theta energy: -135.571 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1711.591813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.591813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.191813 (E_RNA) where: Base-Base interactions energy: -986.154 where: short stacking energy: -412.658 Base-Backbone interact. energy: -1.551 local terms energy: -421.487339 where: bonds (distance) C4'-P energy: -80.084 bonds (distance) P-C4' energy: -71.195 flat angles C4'-P-C4' energy: -85.834 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -129.583 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1650.417911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.417911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.617911 (E_RNA) where: Base-Base interactions energy: -926.893 where: short stacking energy: -353.050 Base-Backbone interact. energy: 1.003 local terms energy: -416.728418 where: bonds (distance) C4'-P energy: -87.966 bonds (distance) P-C4' energy: -69.479 flat angles C4'-P-C4' energy: -88.735 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -111.918 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: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1566.399273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.399273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.799273 (E_RNA) where: Base-Base interactions energy: -887.377 where: short stacking energy: -340.840 Base-Backbone interact. energy: 4.072 local terms energy: -382.494098 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -76.661 flat angles C4'-P-C4' energy: -83.824 flat angles P-C4'-P energy: -48.347 tors. eta vs tors. theta energy: -106.117 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1418.405656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.405656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.605656 (E_RNA) where: Base-Base interactions energy: -770.511 where: short stacking energy: -287.365 Base-Backbone interact. energy: 0.250 local terms energy: -358.344988 where: bonds (distance) C4'-P energy: -72.987 bonds (distance) P-C4' energy: -81.169 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -82.580 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1418.158518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.158518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.158518 (E_RNA) where: Base-Base interactions energy: -779.576 where: short stacking energy: -317.693 Base-Backbone interact. energy: 0.127 local terms energy: -359.710039 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -77.158 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -57.856 tors. eta vs tors. theta energy: -92.447 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1950.415858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.415858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.815858 (E_RNA) where: Base-Base interactions energy: -1126.686 where: short stacking energy: -458.143 Base-Backbone interact. energy: -3.125 local terms energy: -502.004313 where: bonds (distance) C4'-P energy: -88.117 bonds (distance) P-C4' energy: -80.339 flat angles C4'-P-C4' energy: -106.577 flat angles P-C4'-P energy: -75.739 tors. eta vs tors. theta energy: -151.232 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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1958.499358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.499358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.499358 (E_RNA) where: Base-Base interactions energy: -1124.003 where: short stacking energy: -455.171 Base-Backbone interact. energy: -2.707 local terms energy: -498.789605 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -94.498 flat angles C4'-P-C4' energy: -102.951 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -152.724 Dist. restrs. and SS energy: -333.000 (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: 219 Temperature: 1.000000 Total energy: -1862.843822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.843822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.443822 (E_RNA) where: Base-Base interactions energy: -1071.785 where: short stacking energy: -437.630 Base-Backbone interact. energy: 4.431 local terms energy: -466.090084 where: bonds (distance) C4'-P energy: -79.454 bonds (distance) P-C4' energy: -87.219 flat angles C4'-P-C4' energy: -93.530 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -139.827 Dist. restrs. and SS energy: -329.400 (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: 219 Temperature: 1.050000 Total energy: -1832.787788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.787788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.387788 (E_RNA) where: Base-Base interactions energy: -1065.289 where: short stacking energy: -434.069 Base-Backbone interact. energy: -0.813 local terms energy: -455.285649 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -88.973 flat angles C4'-P-C4' energy: -95.327 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -141.739 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: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1812.782472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.782472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.182472 (E_RNA) where: Base-Base interactions energy: -1023.026 where: short stacking energy: -425.682 Base-Backbone interact. energy: 0.155 local terms energy: -471.311545 where: bonds (distance) C4'-P energy: -76.357 bonds (distance) P-C4' energy: -88.592 flat angles C4'-P-C4' energy: -101.712 flat angles P-C4'-P energy: -66.816 tors. eta vs tors. theta energy: -137.833 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1716.860969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.860969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.060969 (E_RNA) where: Base-Base interactions energy: -990.848 where: short stacking energy: -402.104 Base-Backbone interact. energy: -0.935 local terms energy: -417.278366 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -73.348 flat angles C4'-P-C4' energy: -93.397 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -128.793 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: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1655.416111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.416111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.016111 (E_RNA) where: Base-Base interactions energy: -949.822 where: short stacking energy: -372.261 Base-Backbone interact. energy: -0.501 local terms energy: -402.693664 where: bonds (distance) C4'-P energy: -75.323 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -92.287 flat angles P-C4'-P energy: -44.205 tors. eta vs tors. theta energy: -125.490 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1566.569294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.569294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.769294 (E_RNA) where: Base-Base interactions energy: -857.045 where: short stacking energy: -342.225 Base-Backbone interact. energy: -3.913 local terms energy: -406.811755 where: bonds (distance) C4'-P energy: -77.154 bonds (distance) P-C4' energy: -70.188 flat angles C4'-P-C4' energy: -84.017 flat angles P-C4'-P energy: -57.789 tors. eta vs tors. theta energy: -117.664 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1468.963975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.963975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.163975 (E_RNA) where: Base-Base interactions energy: -786.880 where: short stacking energy: -305.352 Base-Backbone interact. energy: -0.197 local terms energy: -374.087144 where: bonds (distance) C4'-P energy: -68.364 bonds (distance) P-C4' energy: -72.610 flat angles C4'-P-C4' energy: -86.219 flat angles P-C4'-P energy: -50.065 tors. eta vs tors. theta energy: -96.828 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: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1502.065931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.065931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.865931 (E_RNA) where: Base-Base interactions energy: -861.983 where: short stacking energy: -324.667 Base-Backbone interact. energy: 3.820 local terms energy: -348.702899 where: bonds (distance) C4'-P energy: -78.175 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -76.021 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -95.754 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1979.865932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.865932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.265932 (E_RNA) where: Base-Base interactions energy: -1143.615 where: short stacking energy: -475.791 Base-Backbone interact. energy: -0.498 local terms energy: -508.152455 where: bonds (distance) C4'-P energy: -88.643 bonds (distance) P-C4' energy: -91.103 flat angles C4'-P-C4' energy: -104.294 flat angles P-C4'-P energy: -72.394 tors. eta vs tors. theta energy: -151.718 Dist. restrs. and SS energy: -327.600 (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: 220 Temperature: 0.950000 Total energy: -1918.410938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.410938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.410938 (E_RNA) where: Base-Base interactions energy: -1104.301 where: short stacking energy: -463.385 Base-Backbone interact. energy: -1.732 local terms energy: -497.378419 where: bonds (distance) C4'-P energy: -95.252 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -107.104 flat angles P-C4'-P energy: -73.074 tors. eta vs tors. theta energy: -149.963 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: 220 Temperature: 1.000000 Total energy: -1855.742885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.742885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.342885 (E_RNA) where: Base-Base interactions energy: -1069.939 where: short stacking energy: -440.353 Base-Backbone interact. energy: -1.922 local terms energy: -472.482521 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -87.234 flat angles C4'-P-C4' energy: -101.854 flat angles P-C4'-P energy: -69.533 tors. eta vs tors. theta energy: -136.157 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: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1842.421695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.421695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.021695 (E_RNA) where: Base-Base interactions energy: -1030.057 where: short stacking energy: -443.649 Base-Backbone interact. energy: -1.420 local terms energy: -490.545040 where: bonds (distance) C4'-P energy: -88.803 bonds (distance) P-C4' energy: -80.865 flat angles C4'-P-C4' energy: -99.561 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -145.437 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: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1764.071739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.071739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.471739 (E_RNA) where: Base-Base interactions energy: -994.250 where: short stacking energy: -399.228 Base-Backbone interact. energy: 12.134 local terms energy: -463.355025 where: bonds (distance) C4'-P energy: -91.275 bonds (distance) P-C4' energy: -75.062 flat angles C4'-P-C4' energy: -92.317 flat angles P-C4'-P energy: -67.839 tors. eta vs tors. theta energy: -136.861 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1683.803163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.803163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.003163 (E_RNA) where: Base-Base interactions energy: -965.757 where: short stacking energy: -377.612 Base-Backbone interact. energy: 5.109 local terms energy: -424.354979 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -90.036 flat angles C4'-P-C4' energy: -77.759 flat angles P-C4'-P energy: -57.489 tors. eta vs tors. theta energy: -127.769 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: 220 Temperature: 1.200000 Total energy: -1655.018209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.018209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.018209 (E_RNA) where: Base-Base interactions energy: -938.389 where: short stacking energy: -378.329 Base-Backbone interact. energy: -1.009 local terms energy: -409.620280 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -86.157 flat angles P-C4'-P energy: -40.278 tors. eta vs tors. theta energy: -128.665 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1569.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.376718 (E_RNA) where: Base-Base interactions energy: -897.998 where: short stacking energy: -354.941 Base-Backbone interact. energy: 1.649 local terms energy: -371.028077 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -79.570 flat angles P-C4'-P energy: -64.817 tors. eta vs tors. theta energy: -99.351 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1512.426481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.426481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.026481 (E_RNA) where: Base-Base interactions energy: -862.256 where: short stacking energy: -333.670 Base-Backbone interact. energy: -0.832 local terms energy: -355.938309 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -60.076 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -103.312 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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1440.543492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.543492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.343492 (E_RNA) where: Base-Base interactions energy: -763.081 where: short stacking energy: -311.966 Base-Backbone interact. energy: 0.258 local terms energy: -382.520366 where: bonds (distance) C4'-P energy: -79.147 bonds (distance) P-C4' energy: -71.533 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -96.735 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1980.999693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.999693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.799693 (E_RNA) where: Base-Base interactions energy: -1128.279 where: short stacking energy: -460.920 Base-Backbone interact. energy: -3.384 local terms energy: -527.136916 where: bonds (distance) C4'-P energy: -96.203 bonds (distance) P-C4' energy: -95.253 flat angles C4'-P-C4' energy: -108.624 flat angles P-C4'-P energy: -76.958 tors. eta vs tors. theta energy: -150.098 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1918.768282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.768282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.168282 (E_RNA) where: Base-Base interactions energy: -1106.350 where: short stacking energy: -468.347 Base-Backbone interact. energy: 0.781 local terms energy: -494.599653 where: bonds (distance) C4'-P energy: -83.976 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -98.211 flat angles P-C4'-P energy: -72.569 tors. eta vs tors. theta energy: -157.366 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: 221 Temperature: 1.000000 Total energy: -1861.027865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.027865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.427865 (E_RNA) where: Base-Base interactions energy: -1062.296 where: short stacking energy: -442.306 Base-Backbone interact. energy: -1.822 local terms energy: -469.309959 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -89.937 flat angles C4'-P-C4' energy: -103.810 flat angles P-C4'-P energy: -58.551 tors. eta vs tors. theta energy: -144.082 Dist. restrs. and SS energy: -327.600 (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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1813.625452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.625452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.625452 (E_RNA) where: Base-Base interactions energy: -1039.798 where: short stacking energy: -407.370 Base-Backbone interact. energy: -0.062 local terms energy: -458.765856 where: bonds (distance) C4'-P energy: -74.128 bonds (distance) P-C4' energy: -89.324 flat angles C4'-P-C4' energy: -97.283 flat angles P-C4'-P energy: -57.169 tors. eta vs tors. theta energy: -140.862 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1787.208786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.208786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.408786 (E_RNA) where: Base-Base interactions energy: -1002.487 where: short stacking energy: -419.237 Base-Backbone interact. energy: 0.884 local terms energy: -459.805701 where: bonds (distance) C4'-P energy: -80.751 bonds (distance) P-C4' energy: -82.840 flat angles C4'-P-C4' energy: -94.947 flat angles P-C4'-P energy: -60.925 tors. eta vs tors. theta energy: -140.344 Dist. restrs. and SS energy: -325.800 (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: 221 Temperature: 1.150000 Total energy: -1701.229326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.229326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.429326 (E_RNA) where: Base-Base interactions energy: -969.836 where: short stacking energy: -381.912 Base-Backbone interact. energy: -0.292 local terms energy: -441.302020 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -83.767 flat angles C4'-P-C4' energy: -99.260 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -124.074 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1639.515573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.515573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.915573 (E_RNA) where: Base-Base interactions energy: -933.586 where: short stacking energy: -359.206 Base-Backbone interact. energy: 2.178 local terms energy: -389.507327 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -69.129 flat angles C4'-P-C4' energy: -85.835 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -116.463 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1653.662606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.662606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.462606 (E_RNA) where: Base-Base interactions energy: -964.671 where: short stacking energy: -383.195 Base-Backbone interact. energy: -2.231 local terms energy: -391.560441 where: bonds (distance) C4'-P energy: -74.461 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -95.350 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -121.918 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1476.336407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.336407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.536407 (E_RNA) where: Base-Base interactions energy: -834.687 where: short stacking energy: -312.370 Base-Backbone interact. energy: -0.659 local terms energy: -360.189617 where: bonds (distance) C4'-P energy: -78.105 bonds (distance) P-C4' energy: -67.702 flat angles C4'-P-C4' energy: -73.353 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -95.964 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: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1446.656720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.656720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.656720 (E_RNA) where: Base-Base interactions energy: -815.788 where: short stacking energy: -308.675 Base-Backbone interact. energy: -1.306 local terms energy: -350.562247 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -71.558 flat angles P-C4'-P energy: -46.471 tors. eta vs tors. theta energy: -104.839 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1970.924515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.924515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.724515 (E_RNA) where: Base-Base interactions energy: -1141.245 where: short stacking energy: -472.108 Base-Backbone interact. energy: -2.116 local terms energy: -505.363423 where: bonds (distance) C4'-P energy: -89.850 bonds (distance) P-C4' energy: -91.313 flat angles C4'-P-C4' energy: -98.189 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -150.115 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1925.357554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.357554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.957554 (E_RNA) where: Base-Base interactions energy: -1118.894 where: short stacking energy: -473.501 Base-Backbone interact. energy: -0.467 local terms energy: -503.597163 where: bonds (distance) C4'-P energy: -75.020 bonds (distance) P-C4' energy: -94.045 flat angles C4'-P-C4' energy: -105.321 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -156.980 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: 222 Temperature: 1.000000 Total energy: -1871.898804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.898804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.298804 (E_RNA) where: Base-Base interactions energy: -1063.961 where: short stacking energy: -424.069 Base-Backbone interact. energy: -1.091 local terms energy: -488.246955 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -87.591 flat angles C4'-P-C4' energy: -103.566 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -148.776 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1832.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.327588 (E_RNA) where: Base-Base interactions energy: -1065.231 where: short stacking energy: -442.464 Base-Backbone interact. energy: -2.121 local terms energy: -437.975460 where: bonds (distance) C4'-P energy: -79.103 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -100.317 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -147.625 Dist. restrs. and SS energy: -327.600 (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: 222 Temperature: 1.100000 Total energy: -1773.944013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.944013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.344013 (E_RNA) where: Base-Base interactions energy: -984.323 where: short stacking energy: -403.393 Base-Backbone interact. energy: 0.261 local terms energy: -471.281856 where: bonds (distance) C4'-P energy: -76.028 bonds (distance) P-C4' energy: -88.761 flat angles C4'-P-C4' energy: -105.807 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -136.521 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1691.278188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.278188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.678188 (E_RNA) where: Base-Base interactions energy: -963.315 where: short stacking energy: -396.180 Base-Backbone interact. energy: 0.616 local terms energy: -427.979178 where: bonds (distance) C4'-P energy: -84.942 bonds (distance) P-C4' energy: -71.872 flat angles C4'-P-C4' energy: -84.090 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -127.500 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: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1657.424429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.424429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.224429 (E_RNA) where: Base-Base interactions energy: -954.595 where: short stacking energy: -384.728 Base-Backbone interact. energy: 3.874 local terms energy: -402.503514 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -99.577 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -123.328 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1638.865879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.865879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.465879 (E_RNA) where: Base-Base interactions energy: -910.352 where: short stacking energy: -376.593 Base-Backbone interact. energy: 2.425 local terms energy: -410.539098 where: bonds (distance) C4'-P energy: -77.964 bonds (distance) P-C4' energy: -76.513 flat angles C4'-P-C4' energy: -81.076 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -114.199 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: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1485.170645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.170645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.770645 (E_RNA) where: Base-Base interactions energy: -839.446 where: short stacking energy: -311.843 Base-Backbone interact. energy: -1.031 local terms energy: -360.293305 where: bonds (distance) C4'-P energy: -72.341 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -95.622 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -83.967 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: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1473.236475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.236475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.836475 (E_RNA) where: Base-Base interactions energy: -812.032 where: short stacking energy: -316.981 Base-Backbone interact. energy: 1.077 local terms energy: -359.881461 where: bonds (distance) C4'-P energy: -63.020 bonds (distance) P-C4' energy: -86.726 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -92.165 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: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1957.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.458435 (E_RNA) where: Base-Base interactions energy: -1134.641 where: short stacking energy: -481.520 Base-Backbone interact. energy: -3.080 local terms energy: -497.737818 where: bonds (distance) C4'-P energy: -84.668 bonds (distance) P-C4' energy: -88.151 flat angles C4'-P-C4' energy: -104.116 flat angles P-C4'-P energy: -67.006 tors. eta vs tors. theta energy: -153.797 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1924.826815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.826815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.826815 (E_RNA) where: Base-Base interactions energy: -1107.672 where: short stacking energy: -478.367 Base-Backbone interact. energy: 2.902 local terms energy: -505.056862 where: bonds (distance) C4'-P energy: -88.707 bonds (distance) P-C4' energy: -85.702 flat angles C4'-P-C4' energy: -102.945 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -158.943 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: 223 Temperature: 1.000000 Total energy: -1865.613686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.613686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.213686 (E_RNA) where: Base-Base interactions energy: -1071.005 where: short stacking energy: -436.467 Base-Backbone interact. energy: 1.730 local terms energy: -466.939065 where: bonds (distance) C4'-P energy: -87.572 bonds (distance) P-C4' energy: -75.362 flat angles C4'-P-C4' energy: -91.426 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -148.904 Dist. restrs. and SS energy: -329.400 (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: 223 Temperature: 1.050000 Total energy: -1845.364648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.364648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.364648 (E_RNA) where: Base-Base interactions energy: -1061.377 where: short stacking energy: -445.643 Base-Backbone interact. energy: 1.784 local terms energy: -452.771631 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -102.221 flat angles P-C4'-P energy: -62.309 tors. eta vs tors. theta energy: -143.011 Dist. restrs. and SS energy: -333.000 (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: 223 Temperature: 1.100000 Total energy: -1797.558487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.558487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.958487 (E_RNA) where: Base-Base interactions energy: -1033.728 where: short stacking energy: -411.757 Base-Backbone interact. energy: -3.188 local terms energy: -442.042489 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -83.340 flat angles C4'-P-C4' energy: -93.781 flat angles P-C4'-P energy: -55.577 tors. eta vs tors. theta energy: -136.527 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1715.610015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.610015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.010015 (E_RNA) where: Base-Base interactions energy: -986.378 where: short stacking energy: -400.695 Base-Backbone interact. energy: -2.624 local terms energy: -426.008753 where: bonds (distance) C4'-P energy: -73.287 bonds (distance) P-C4' energy: -76.230 flat angles C4'-P-C4' energy: -101.298 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -121.948 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: 223 Temperature: 1.200000 Total energy: -1645.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.875093 (E_RNA) where: Base-Base interactions energy: -926.092 where: short stacking energy: -361.187 Base-Backbone interact. energy: -0.849 local terms energy: -421.934137 where: bonds (distance) C4'-P energy: -68.699 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -95.060 flat angles P-C4'-P energy: -69.298 tors. eta vs tors. theta energy: -117.040 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1608.977517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.977517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.177517 (E_RNA) where: Base-Base interactions energy: -888.812 where: short stacking energy: -352.621 Base-Backbone interact. energy: -1.009 local terms energy: -393.356948 where: bonds (distance) C4'-P energy: -65.902 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -79.471 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -126.026 Dist. restrs. and SS energy: -325.800 (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: 223 Temperature: 1.300000 Total energy: -1517.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.922457 (E_RNA) where: Base-Base interactions energy: -843.372 where: short stacking energy: -317.485 Base-Backbone interact. energy: 0.849 local terms energy: -378.398720 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -76.188 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -62.489 tors. eta vs tors. theta energy: -101.474 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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1437.017150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.017150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.417150 (E_RNA) where: Base-Base interactions energy: -780.585 where: short stacking energy: -276.057 Base-Backbone interact. energy: 0.248 local terms energy: -356.080063 where: bonds (distance) C4'-P energy: -62.903 bonds (distance) P-C4' energy: -74.179 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -49.737 tors. eta vs tors. theta energy: -88.833 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1981.244636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.244636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.044636 (E_RNA) where: Base-Base interactions energy: -1155.418 where: short stacking energy: -478.004 Base-Backbone interact. energy: -2.949 local terms energy: -500.677489 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -109.256 flat angles P-C4'-P energy: -66.666 tors. eta vs tors. theta energy: -154.876 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1910.808880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.808880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.008880 (E_RNA) where: Base-Base interactions energy: -1105.829 where: short stacking energy: -448.628 Base-Backbone interact. energy: -3.839 local terms energy: -484.341790 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -77.767 flat angles C4'-P-C4' energy: -103.634 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -154.247 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: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1858.568226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.568226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.168226 (E_RNA) where: Base-Base interactions energy: -1056.049 where: short stacking energy: -439.298 Base-Backbone interact. energy: 3.231 local terms energy: -485.350286 where: bonds (distance) C4'-P energy: -77.523 bonds (distance) P-C4' energy: -99.489 flat angles C4'-P-C4' energy: -100.220 flat angles P-C4'-P energy: -62.891 tors. eta vs tors. theta energy: -145.227 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: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1831.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.930702 (E_RNA) where: Base-Base interactions energy: -1056.681 where: short stacking energy: -441.417 Base-Backbone interact. energy: -0.521 local terms energy: -453.728728 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -95.903 flat angles P-C4'-P energy: -58.417 tors. eta vs tors. theta energy: -135.646 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1812.687558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.687558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.487558 (E_RNA) where: Base-Base interactions energy: -1020.612 where: short stacking energy: -413.445 Base-Backbone interact. energy: 0.144 local terms energy: -470.019442 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -98.854 flat angles P-C4'-P energy: -60.430 tors. eta vs tors. theta energy: -145.416 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: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1700.791890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.791890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.791890 (E_RNA) where: Base-Base interactions energy: -985.968 where: short stacking energy: -386.183 Base-Backbone interact. energy: 1.921 local terms energy: -410.744880 where: bonds (distance) C4'-P energy: -83.927 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -53.549 tors. eta vs tors. theta energy: -122.601 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: -1654.320245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.320245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.520245 (E_RNA) where: Base-Base interactions energy: -944.583 where: short stacking energy: -377.592 Base-Backbone interact. energy: -0.115 local terms energy: -392.822645 where: bonds (distance) C4'-P energy: -74.570 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -53.062 tors. eta vs tors. theta energy: -119.822 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1590.003368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.003368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.403368 (E_RNA) where: Base-Base interactions energy: -896.743 where: short stacking energy: -361.718 Base-Backbone interact. energy: -1.573 local terms energy: -400.087510 where: bonds (distance) C4'-P energy: -84.781 bonds (distance) P-C4' energy: -78.803 flat angles C4'-P-C4' energy: -79.106 flat angles P-C4'-P energy: -53.686 tors. eta vs tors. theta energy: -103.711 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1485.171617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.171617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.371617 (E_RNA) where: Base-Base interactions energy: -825.521 where: short stacking energy: -326.678 Base-Backbone interact. energy: -1.339 local terms energy: -350.511490 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -74.785 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -51.914 tors. eta vs tors. theta energy: -103.809 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: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1473.232254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.232254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.232254 (E_RNA) where: Base-Base interactions energy: -826.349 where: short stacking energy: -331.285 Base-Backbone interact. energy: -1.437 local terms energy: -348.445878 where: bonds (distance) C4'-P energy: -80.564 bonds (distance) P-C4' energy: -74.981 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -87.246 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1987.932238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.932238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.132238 (E_RNA) where: Base-Base interactions energy: -1155.326 where: short stacking energy: -477.385 Base-Backbone interact. energy: -0.348 local terms energy: -515.457829 where: bonds (distance) C4'-P energy: -85.933 bonds (distance) P-C4' energy: -85.835 flat angles C4'-P-C4' energy: -104.632 flat angles P-C4'-P energy: -79.264 tors. eta vs tors. theta energy: -159.793 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: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1897.193206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.193206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.393206 (E_RNA) where: Base-Base interactions energy: -1078.083 where: short stacking energy: -445.390 Base-Backbone interact. energy: 0.865 local terms energy: -503.175019 where: bonds (distance) C4'-P energy: -93.240 bonds (distance) P-C4' energy: -87.255 flat angles C4'-P-C4' energy: -105.182 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -148.067 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: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1916.650505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.650505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.650505 (E_RNA) where: Base-Base interactions energy: -1097.980 where: short stacking energy: -455.454 Base-Backbone interact. energy: -4.342 local terms energy: -499.328849 where: bonds (distance) C4'-P energy: -86.142 bonds (distance) P-C4' energy: -91.560 flat angles C4'-P-C4' energy: -96.199 flat angles P-C4'-P energy: -73.576 tors. eta vs tors. theta energy: -151.851 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1809.132145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.132145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.932145 (E_RNA) where: Base-Base interactions energy: -1034.637 where: short stacking energy: -433.896 Base-Backbone interact. energy: -3.236 local terms energy: -458.059797 where: bonds (distance) C4'-P energy: -76.277 bonds (distance) P-C4' energy: -88.025 flat angles C4'-P-C4' energy: -89.995 flat angles P-C4'-P energy: -68.960 tors. eta vs tors. theta energy: -134.803 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: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1767.688902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.688902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.288902 (E_RNA) where: Base-Base interactions energy: -1016.279 where: short stacking energy: -414.045 Base-Backbone interact. energy: -0.987 local terms energy: -439.022392 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -76.047 flat angles C4'-P-C4' energy: -98.874 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -141.174 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: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1677.430925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.430925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.030925 (E_RNA) where: Base-Base interactions energy: -964.257 where: short stacking energy: -364.143 Base-Backbone interact. energy: -1.595 local terms energy: -427.178997 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -77.457 flat angles C4'-P-C4' energy: -96.655 flat angles P-C4'-P energy: -62.684 tors. eta vs tors. theta energy: -127.234 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1628.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.611032 (E_RNA) where: Base-Base interactions energy: -888.074 where: short stacking energy: -353.670 Base-Backbone interact. energy: 1.741 local terms energy: -425.278308 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -90.080 flat angles C4'-P-C4' energy: -91.493 flat angles P-C4'-P energy: -58.260 tors. eta vs tors. theta energy: -116.420 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1635.479116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.479116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.279116 (E_RNA) where: Base-Base interactions energy: -895.180 where: short stacking energy: -351.216 Base-Backbone interact. energy: -1.193 local terms energy: -434.906269 where: bonds (distance) C4'-P energy: -74.071 bonds (distance) P-C4' energy: -81.779 flat angles C4'-P-C4' energy: -92.856 flat angles P-C4'-P energy: -57.855 tors. eta vs tors. theta energy: -128.346 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1409.371760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.971760 (E_RNA) where: Base-Base interactions energy: -777.189 where: short stacking energy: -298.033 Base-Backbone interact. energy: 1.661 local terms energy: -358.444123 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -73.463 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -56.938 tors. eta vs tors. theta energy: -80.632 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1465.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.126611 (E_RNA) where: Base-Base interactions energy: -816.194 where: short stacking energy: -329.076 Base-Backbone interact. energy: -0.455 local terms energy: -357.477676 where: bonds (distance) C4'-P energy: -68.727 bonds (distance) P-C4' energy: -71.882 flat angles C4'-P-C4' energy: -72.335 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -105.451 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1963.539632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.539632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.139632 (E_RNA) where: Base-Base interactions energy: -1139.447 where: short stacking energy: -468.706 Base-Backbone interact. energy: -0.972 local terms energy: -511.721231 where: bonds (distance) C4'-P energy: -91.131 bonds (distance) P-C4' energy: -87.834 flat angles C4'-P-C4' energy: -105.260 flat angles P-C4'-P energy: -75.426 tors. eta vs tors. theta energy: -152.070 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: 226 Temperature: 0.950000 Total energy: -1887.810789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.810789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.210789 (E_RNA) where: Base-Base interactions energy: -1094.710 where: short stacking energy: -445.912 Base-Backbone interact. energy: 4.441 local terms energy: -487.942560 where: bonds (distance) C4'-P energy: -85.559 bonds (distance) P-C4' energy: -93.043 flat angles C4'-P-C4' energy: -100.104 flat angles P-C4'-P energy: -63.620 tors. eta vs tors. theta energy: -145.616 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: 226 Temperature: 1.000000 Total energy: -1886.850249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.850249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.450249 (E_RNA) where: Base-Base interactions energy: -1096.917 where: short stacking energy: -447.364 Base-Backbone interact. energy: -2.338 local terms energy: -458.194985 where: bonds (distance) C4'-P energy: -79.029 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -92.801 flat angles P-C4'-P energy: -64.640 tors. eta vs tors. theta energy: -136.668 Dist. restrs. and SS energy: -329.400 (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: 226 Temperature: 1.050000 Total energy: -1837.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.683666 (E_RNA) where: Base-Base interactions energy: -1042.095 where: short stacking energy: -445.018 Base-Backbone interact. energy: -1.541 local terms energy: -479.047972 where: bonds (distance) C4'-P energy: -91.970 bonds (distance) P-C4' energy: -90.459 flat angles C4'-P-C4' energy: -99.711 flat angles P-C4'-P energy: -60.811 tors. eta vs tors. theta energy: -136.096 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1802.853941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.853941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.053941 (E_RNA) where: Base-Base interactions energy: -1027.994 where: short stacking energy: -419.191 Base-Backbone interact. energy: 0.683 local terms energy: -449.743614 where: bonds (distance) C4'-P energy: -82.004 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -94.989 flat angles P-C4'-P energy: -62.876 tors. eta vs tors. theta energy: -142.199 Dist. restrs. and SS energy: -325.800 (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: 226 Temperature: 1.150000 Total energy: -1691.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.207395 (E_RNA) where: Base-Base interactions energy: -967.550 where: short stacking energy: -381.228 Base-Backbone interact. energy: -0.598 local terms energy: -414.059933 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -60.849 flat angles C4'-P-C4' energy: -100.524 flat angles P-C4'-P energy: -55.301 tors. eta vs tors. theta energy: -132.218 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1607.786771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.786771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.786771 (E_RNA) where: Base-Base interactions energy: -931.012 where: short stacking energy: -371.110 Base-Backbone interact. energy: 1.345 local terms energy: -381.119474 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -70.634 flat angles C4'-P-C4' energy: -91.255 flat angles P-C4'-P energy: -57.217 tors. eta vs tors. theta energy: -108.570 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1562.468063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.468063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.068063 (E_RNA) where: Base-Base interactions energy: -866.279 where: short stacking energy: -341.312 Base-Backbone interact. energy: 4.348 local terms energy: -398.137833 where: bonds (distance) C4'-P energy: -80.329 bonds (distance) P-C4' energy: -72.326 flat angles C4'-P-C4' energy: -80.179 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -110.106 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1498.119881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.119881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.919881 (E_RNA) where: Base-Base interactions energy: -817.812 where: short stacking energy: -317.158 Base-Backbone interact. energy: -1.034 local terms energy: -384.074781 where: bonds (distance) C4'-P energy: -74.265 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -82.821 flat angles P-C4'-P energy: -58.817 tors. eta vs tors. theta energy: -104.701 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1459.429088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.429088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.429088 (E_RNA) where: Base-Base interactions energy: -794.658 where: short stacking energy: -292.416 Base-Backbone interact. energy: 4.510 local terms energy: -354.281778 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -72.461 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -100.059 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1944.566680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.566680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.366680 (E_RNA) where: Base-Base interactions energy: -1118.871 where: short stacking energy: -478.155 Base-Backbone interact. energy: -3.051 local terms energy: -491.444867 where: bonds (distance) C4'-P energy: -87.688 bonds (distance) P-C4' energy: -84.142 flat angles C4'-P-C4' energy: -102.974 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -153.770 Dist. restrs. and SS energy: -331.200 (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: 227 Temperature: 0.950000 Total energy: -1913.361720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.361720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.961720 (E_RNA) where: Base-Base interactions energy: -1100.954 where: short stacking energy: -457.985 Base-Backbone interact. energy: -1.059 local terms energy: -481.948464 where: bonds (distance) C4'-P energy: -76.935 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -100.256 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -150.151 Dist. restrs. and SS energy: -329.400 (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: 227 Temperature: 1.000000 Total energy: -1894.732491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.732491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.932491 (E_RNA) where: Base-Base interactions energy: -1073.825 where: short stacking energy: -444.017 Base-Backbone interact. energy: -2.638 local terms energy: -483.469759 where: bonds (distance) C4'-P energy: -87.728 bonds (distance) P-C4' energy: -80.632 flat angles C4'-P-C4' energy: -108.743 flat angles P-C4'-P energy: -67.812 tors. eta vs tors. theta energy: -138.555 Dist. restrs. and SS energy: -334.800 (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: 227 Temperature: 1.050000 Total energy: -1832.186577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.186577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.386577 (E_RNA) where: Base-Base interactions energy: -1047.969 where: short stacking energy: -433.631 Base-Backbone interact. energy: -3.086 local terms energy: -464.331818 where: bonds (distance) C4'-P energy: -82.770 bonds (distance) P-C4' energy: -87.807 flat angles C4'-P-C4' energy: -93.639 flat angles P-C4'-P energy: -65.762 tors. eta vs tors. theta energy: -134.355 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1783.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.761446 (E_RNA) where: Base-Base interactions energy: -1027.517 where: short stacking energy: -411.062 Base-Backbone interact. energy: 0.843 local terms energy: -447.087407 where: bonds (distance) C4'-P energy: -87.959 bonds (distance) P-C4' energy: -73.382 flat angles C4'-P-C4' energy: -92.483 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -138.486 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1709.157819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.157819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.757819 (E_RNA) where: Base-Base interactions energy: -961.435 where: short stacking energy: -372.276 Base-Backbone interact. energy: -2.140 local terms energy: -443.182748 where: bonds (distance) C4'-P energy: -79.611 bonds (distance) P-C4' energy: -76.978 flat angles C4'-P-C4' energy: -96.602 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -125.260 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1615.183097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.183097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.183097 (E_RNA) where: Base-Base interactions energy: -935.958 where: short stacking energy: -365.866 Base-Backbone interact. energy: 3.318 local terms energy: -385.543761 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -93.035 flat angles P-C4'-P energy: -57.243 tors. eta vs tors. theta energy: -110.643 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: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1617.998749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.998749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.398749 (E_RNA) where: Base-Base interactions energy: -892.966 where: short stacking energy: -354.548 Base-Backbone interact. energy: 0.304 local terms energy: -415.736566 where: bonds (distance) C4'-P energy: -75.627 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -94.752 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -115.205 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1486.663116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.663116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.263116 (E_RNA) where: Base-Base interactions energy: -817.407 where: short stacking energy: -312.168 Base-Backbone interact. energy: -1.868 local terms energy: -364.988364 where: bonds (distance) C4'-P energy: -76.228 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -89.079 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -101.845 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1462.528629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.528629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.528629 (E_RNA) where: Base-Base interactions energy: -810.825 where: short stacking energy: -313.649 Base-Backbone interact. energy: 1.211 local terms energy: -355.913957 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -76.810 flat angles P-C4'-P energy: -54.407 tors. eta vs tors. theta energy: -96.284 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: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1955.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.281927 (E_RNA) where: Base-Base interactions energy: -1150.565 where: short stacking energy: -454.843 Base-Backbone interact. energy: 0.085 local terms energy: -487.801725 where: bonds (distance) C4'-P energy: -82.757 bonds (distance) P-C4' energy: -93.012 flat angles C4'-P-C4' energy: -96.153 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -150.066 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1918.026137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.026137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.426137 (E_RNA) where: Base-Base interactions energy: -1090.232 where: short stacking energy: -453.766 Base-Backbone interact. energy: 6.818 local terms energy: -507.012730 where: bonds (distance) C4'-P energy: -87.472 bonds (distance) P-C4' energy: -97.593 flat angles C4'-P-C4' energy: -108.854 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -143.640 Dist. restrs. and SS energy: -327.600 (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: 228 Temperature: 1.000000 Total energy: -1883.235299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.235299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.435299 (E_RNA) where: Base-Base interactions energy: -1069.291 where: short stacking energy: -447.002 Base-Backbone interact. energy: -1.201 local terms energy: -486.944036 where: bonds (distance) C4'-P energy: -91.346 bonds (distance) P-C4' energy: -86.840 flat angles C4'-P-C4' energy: -94.847 flat angles P-C4'-P energy: -71.199 tors. eta vs tors. theta energy: -142.712 Dist. restrs. and SS energy: -325.800 (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: 228 Temperature: 1.050000 Total energy: -1845.165890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.165890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.365890 (E_RNA) where: Base-Base interactions energy: -1068.233 where: short stacking energy: -441.071 Base-Backbone interact. energy: 2.509 local terms energy: -471.642414 where: bonds (distance) C4'-P energy: -78.158 bonds (distance) P-C4' energy: -84.666 flat angles C4'-P-C4' energy: -96.922 flat angles P-C4'-P energy: -67.553 tors. eta vs tors. theta energy: -144.344 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: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1725.500887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.500887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.300887 (E_RNA) where: Base-Base interactions energy: -959.023 where: short stacking energy: -390.740 Base-Backbone interact. energy: 0.119 local terms energy: -453.397017 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -84.339 flat angles C4'-P-C4' energy: -87.797 flat angles P-C4'-P energy: -60.891 tors. eta vs tors. theta energy: -134.939 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1741.551673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.551673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.951673 (E_RNA) where: Base-Base interactions energy: -1003.171 where: short stacking energy: -399.617 Base-Backbone interact. energy: -1.681 local terms energy: -427.099508 where: bonds (distance) C4'-P energy: -65.056 bonds (distance) P-C4' energy: -81.287 flat angles C4'-P-C4' energy: -83.401 flat angles P-C4'-P energy: -64.217 tors. eta vs tors. theta energy: -133.138 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: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1647.192086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.192086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.992086 (E_RNA) where: Base-Base interactions energy: -934.807 where: short stacking energy: -333.296 Base-Backbone interact. energy: 1.261 local terms energy: -409.445875 where: bonds (distance) C4'-P energy: -75.102 bonds (distance) P-C4' energy: -79.339 flat angles C4'-P-C4' energy: -93.361 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -112.680 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1611.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.647439 (E_RNA) where: Base-Base interactions energy: -900.546 where: short stacking energy: -354.402 Base-Backbone interact. energy: 2.254 local terms energy: -401.355318 where: bonds (distance) C4'-P energy: -77.148 bonds (distance) P-C4' energy: -76.819 flat angles C4'-P-C4' energy: -87.606 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -113.686 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1473.811807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.811807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.811807 (E_RNA) where: Base-Base interactions energy: -798.607 where: short stacking energy: -312.981 Base-Backbone interact. energy: 2.026 local terms energy: -371.230230 where: bonds (distance) C4'-P energy: -78.231 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -53.995 tors. eta vs tors. theta energy: -97.966 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1480.444089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.444089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.044089 (E_RNA) where: Base-Base interactions energy: -812.886 where: short stacking energy: -322.415 Base-Backbone interact. energy: -1.589 local terms energy: -372.569582 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -55.814 tors. eta vs tors. theta energy: -93.752 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1956.080986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.080986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.680986 (E_RNA) where: Base-Base interactions energy: -1155.272 where: short stacking energy: -491.477 Base-Backbone interact. energy: -0.502 local terms energy: -488.907074 where: bonds (distance) C4'-P energy: -83.678 bonds (distance) P-C4' energy: -89.322 flat angles C4'-P-C4' energy: -92.232 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -154.422 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: 229 Temperature: 0.950000 Total energy: -1886.530908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.530908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.930908 (E_RNA) where: Base-Base interactions energy: -1073.999 where: short stacking energy: -426.346 Base-Backbone interact. energy: -1.179 local terms energy: -483.752637 where: bonds (distance) C4'-P energy: -83.297 bonds (distance) P-C4' energy: -100.207 flat angles C4'-P-C4' energy: -99.314 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -138.274 Dist. restrs. and SS energy: -327.600 (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: 229 Temperature: 1.000000 Total energy: -1882.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.258271 (E_RNA) where: Base-Base interactions energy: -1078.203 where: short stacking energy: -447.052 Base-Backbone interact. energy: 0.963 local terms energy: -485.018179 where: bonds (distance) C4'-P energy: -91.316 bonds (distance) P-C4' energy: -84.403 flat angles C4'-P-C4' energy: -90.816 flat angles P-C4'-P energy: -69.881 tors. eta vs tors. theta energy: -148.602 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1841.276479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.276479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.876479 (E_RNA) where: Base-Base interactions energy: -1069.059 where: short stacking energy: -436.062 Base-Backbone interact. energy: 5.507 local terms energy: -457.324993 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -73.299 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -71.961 tors. eta vs tors. theta energy: -145.879 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1762.476103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.476103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.876103 (E_RNA) where: Base-Base interactions energy: -988.137 where: short stacking energy: -403.145 Base-Backbone interact. energy: -0.986 local terms energy: -454.753483 where: bonds (distance) C4'-P energy: -66.444 bonds (distance) P-C4' energy: -94.616 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -136.025 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: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1740.673189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.673189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.273189 (E_RNA) where: Base-Base interactions energy: -994.014 where: short stacking energy: -406.647 Base-Backbone interact. energy: 0.148 local terms energy: -426.407316 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -76.169 flat angles C4'-P-C4' energy: -81.594 flat angles P-C4'-P energy: -56.110 tors. eta vs tors. theta energy: -134.181 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1604.086008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.086008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.286008 (E_RNA) where: Base-Base interactions energy: -938.294 where: short stacking energy: -358.668 Base-Backbone interact. energy: 5.850 local terms energy: -390.842659 where: bonds (distance) C4'-P energy: -67.975 bonds (distance) P-C4' energy: -73.850 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -112.330 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1592.152158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.152158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.552158 (E_RNA) where: Base-Base interactions energy: -890.124 where: short stacking energy: -366.277 Base-Backbone interact. energy: -2.031 local terms energy: -390.397885 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -80.514 flat angles C4'-P-C4' energy: -77.427 flat angles P-C4'-P energy: -46.970 tors. eta vs tors. theta energy: -117.536 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1459.003089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.003089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.203089 (E_RNA) where: Base-Base interactions energy: -797.808 where: short stacking energy: -317.281 Base-Backbone interact. energy: -0.580 local terms energy: -361.815479 where: bonds (distance) C4'-P energy: -70.955 bonds (distance) P-C4' energy: -69.873 flat angles C4'-P-C4' energy: -85.986 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -93.987 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: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1425.808651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.808651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.808651 (E_RNA) where: Base-Base interactions energy: -757.439 where: short stacking energy: -290.388 Base-Backbone interact. energy: 4.637 local terms energy: -358.006327 where: bonds (distance) C4'-P energy: -71.917 bonds (distance) P-C4' energy: -78.619 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -76.274 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1952.123874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.123874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.123874 (E_RNA) where: Base-Base interactions energy: -1117.242 where: short stacking energy: -457.726 Base-Backbone interact. energy: 0.450 local terms energy: -511.332375 where: bonds (distance) C4'-P energy: -101.141 bonds (distance) P-C4' energy: -93.832 flat angles C4'-P-C4' energy: -98.847 flat angles P-C4'-P energy: -67.682 tors. eta vs tors. theta energy: -149.830 Dist. restrs. and SS energy: -324.000 (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: 230 Temperature: 0.950000 Total energy: -1887.158298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.158298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.758298 (E_RNA) where: Base-Base interactions energy: -1082.390 where: short stacking energy: -433.557 Base-Backbone interact. energy: -0.469 local terms energy: -474.899407 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -97.862 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -141.533 Dist. restrs. and SS energy: -329.400 (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: 230 Temperature: 1.000000 Total energy: -1880.794937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.794937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.194937 (E_RNA) where: Base-Base interactions energy: -1079.815 where: short stacking energy: -463.149 Base-Backbone interact. energy: -1.263 local terms energy: -472.116629 where: bonds (distance) C4'-P energy: -65.270 bonds (distance) P-C4' energy: -95.674 flat angles C4'-P-C4' energy: -96.862 flat angles P-C4'-P energy: -60.540 tors. eta vs tors. theta energy: -153.770 Dist. restrs. and SS energy: -327.600 (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: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1819.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.576076 (E_RNA) where: Base-Base interactions energy: -1054.206 where: short stacking energy: -428.927 Base-Backbone interact. energy: -1.715 local terms energy: -443.654865 where: bonds (distance) C4'-P energy: -81.587 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -91.005 flat angles P-C4'-P energy: -67.148 tors. eta vs tors. theta energy: -133.251 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1742.714351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.714351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.714351 (E_RNA) where: Base-Base interactions energy: -1003.562 where: short stacking energy: -392.261 Base-Backbone interact. energy: -1.187 local terms energy: -431.965193 where: bonds (distance) C4'-P energy: -58.902 bonds (distance) P-C4' energy: -81.430 flat angles C4'-P-C4' energy: -92.370 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -132.723 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1757.421901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.421901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.021901 (E_RNA) where: Base-Base interactions energy: -1006.643 where: short stacking energy: -399.270 Base-Backbone interact. energy: 0.039 local terms energy: -430.417691 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -73.921 flat angles C4'-P-C4' energy: -97.453 flat angles P-C4'-P energy: -58.294 tors. eta vs tors. theta energy: -128.625 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1624.676382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.676382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.076382 (E_RNA) where: Base-Base interactions energy: -929.865 where: short stacking energy: -367.379 Base-Backbone interact. energy: -1.622 local terms energy: -401.589569 where: bonds (distance) C4'-P energy: -61.355 bonds (distance) P-C4' energy: -75.634 flat angles C4'-P-C4' energy: -93.285 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -114.827 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1575.583191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.583191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.383191 (E_RNA) where: Base-Base interactions energy: -847.433 where: short stacking energy: -347.175 Base-Backbone interact. energy: -1.620 local terms energy: -413.329991 where: bonds (distance) C4'-P energy: -79.845 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -93.083 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -110.279 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1451.491521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.491521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.691521 (E_RNA) where: Base-Base interactions energy: -774.935 where: short stacking energy: -313.323 Base-Backbone interact. energy: 5.808 local terms energy: -383.564309 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -74.288 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -50.089 tors. eta vs tors. theta energy: -91.701 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1411.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.955076 (E_RNA) where: Base-Base interactions energy: -766.285 where: short stacking energy: -296.824 Base-Backbone interact. energy: 1.347 local terms energy: -373.017649 where: bonds (distance) C4'-P energy: -69.810 bonds (distance) P-C4' energy: -77.779 flat angles C4'-P-C4' energy: -80.817 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -90.729 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1955.310181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.310181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.310181 (E_RNA) where: Base-Base interactions energy: -1126.162 where: short stacking energy: -458.963 Base-Backbone interact. energy: -3.360 local terms energy: -501.789036 where: bonds (distance) C4'-P energy: -99.547 bonds (distance) P-C4' energy: -89.914 flat angles C4'-P-C4' energy: -99.512 flat angles P-C4'-P energy: -65.824 tors. eta vs tors. theta energy: -146.992 Dist. restrs. and SS energy: -324.000 (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: 231 Temperature: 0.950000 Total energy: -1916.469706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.469706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.669706 (E_RNA) where: Base-Base interactions energy: -1088.276 where: short stacking energy: -454.823 Base-Backbone interact. energy: 2.557 local terms energy: -513.950390 where: bonds (distance) C4'-P energy: -88.093 bonds (distance) P-C4' energy: -93.679 flat angles C4'-P-C4' energy: -97.734 flat angles P-C4'-P energy: -79.934 tors. eta vs tors. theta energy: -154.510 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1862.211630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.211630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.611630 (E_RNA) where: Base-Base interactions energy: -1075.273 where: short stacking energy: -441.741 Base-Backbone interact. energy: -1.186 local terms energy: -467.153303 where: bonds (distance) C4'-P energy: -82.019 bonds (distance) P-C4' energy: -84.576 flat angles C4'-P-C4' energy: -98.682 flat angles P-C4'-P energy: -59.107 tors. eta vs tors. theta energy: -142.769 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1850.082552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.882552 (E_RNA) where: Base-Base interactions energy: -1045.212 where: short stacking energy: -442.845 Base-Backbone interact. energy: 0.279 local terms energy: -473.949993 where: bonds (distance) C4'-P energy: -84.032 bonds (distance) P-C4' energy: -81.247 flat angles C4'-P-C4' energy: -105.210 flat angles P-C4'-P energy: -64.833 tors. eta vs tors. theta energy: -138.627 Dist. restrs. and SS energy: -331.200 (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: 231 Temperature: 1.100000 Total energy: -1770.364655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.364655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.164655 (E_RNA) where: Base-Base interactions energy: -1035.698 where: short stacking energy: -416.430 Base-Backbone interact. energy: -0.769 local terms energy: -429.697445 where: bonds (distance) C4'-P energy: -72.894 bonds (distance) P-C4' energy: -72.652 flat angles C4'-P-C4' energy: -89.172 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -142.392 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1783.574778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.574778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.174778 (E_RNA) where: Base-Base interactions energy: -1035.896 where: short stacking energy: -414.914 Base-Backbone interact. energy: -0.502 local terms energy: -444.776217 where: bonds (distance) C4'-P energy: -64.044 bonds (distance) P-C4' energy: -74.040 flat angles C4'-P-C4' energy: -92.464 flat angles P-C4'-P energy: -71.335 tors. eta vs tors. theta energy: -142.893 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: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1653.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.894054 (E_RNA) where: Base-Base interactions energy: -936.168 where: short stacking energy: -379.273 Base-Backbone interact. energy: 0.981 local terms energy: -404.707233 where: bonds (distance) C4'-P energy: -74.108 bonds (distance) P-C4' energy: -72.654 flat angles C4'-P-C4' energy: -81.666 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -125.463 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1591.684085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.684085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.684085 (E_RNA) where: Base-Base interactions energy: -887.733 where: short stacking energy: -378.932 Base-Backbone interact. energy: -1.096 local terms energy: -396.855063 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -80.029 flat angles C4'-P-C4' energy: -97.224 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -120.372 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: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1483.175185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.175185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.375185 (E_RNA) where: Base-Base interactions energy: -810.604 where: short stacking energy: -317.338 Base-Backbone interact. energy: 6.062 local terms energy: -379.833243 where: bonds (distance) C4'-P energy: -71.431 bonds (distance) P-C4' energy: -76.206 flat angles C4'-P-C4' energy: -82.984 flat angles P-C4'-P energy: -59.083 tors. eta vs tors. theta energy: -90.129 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: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1412.519317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.519317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.919317 (E_RNA) where: Base-Base interactions energy: -779.503 where: short stacking energy: -304.832 Base-Backbone interact. energy: 3.944 local terms energy: -345.359815 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -69.902 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -89.730 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1951.381708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.381708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.381708 (E_RNA) where: Base-Base interactions energy: -1125.961 where: short stacking energy: -472.599 Base-Backbone interact. energy: 6.136 local terms energy: -498.556548 where: bonds (distance) C4'-P energy: -84.294 bonds (distance) P-C4' energy: -74.132 flat angles C4'-P-C4' energy: -107.719 flat angles P-C4'-P energy: -78.367 tors. eta vs tors. theta energy: -154.043 Dist. restrs. and SS energy: -333.000 (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: 232 Temperature: 0.950000 Total energy: -1930.300022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.700022 (E_RNA) where: Base-Base interactions energy: -1118.599 where: short stacking energy: -468.423 Base-Backbone interact. energy: 1.173 local terms energy: -512.273459 where: bonds (distance) C4'-P energy: -78.697 bonds (distance) P-C4' energy: -90.560 flat angles C4'-P-C4' energy: -110.943 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -157.889 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: 232 Temperature: 1.000000 Total energy: -1874.215537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.215537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.815537 (E_RNA) where: Base-Base interactions energy: -1064.787 where: short stacking energy: -453.508 Base-Backbone interact. energy: -0.486 local terms energy: -497.542523 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -100.006 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -146.154 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1853.957750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.957750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.157750 (E_RNA) where: Base-Base interactions energy: -1080.113 where: short stacking energy: -437.904 Base-Backbone interact. energy: 0.639 local terms energy: -448.682963 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -72.621 flat angles C4'-P-C4' energy: -94.596 flat angles P-C4'-P energy: -74.225 tors. eta vs tors. theta energy: -141.247 Dist. restrs. and SS energy: -325.800 (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: 232 Temperature: 1.100000 Total energy: -1813.140336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.140336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.740336 (E_RNA) where: Base-Base interactions energy: -1046.152 where: short stacking energy: -428.131 Base-Backbone interact. energy: -0.396 local terms energy: -446.192936 where: bonds (distance) C4'-P energy: -87.775 bonds (distance) P-C4' energy: -67.519 flat angles C4'-P-C4' energy: -87.668 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -143.179 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1711.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.398122 (E_RNA) where: Base-Base interactions energy: -968.258 where: short stacking energy: -385.307 Base-Backbone interact. energy: -0.982 local terms energy: -434.158184 where: bonds (distance) C4'-P energy: -75.375 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -96.713 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -134.109 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1634.735327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.735327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.535327 (E_RNA) where: Base-Base interactions energy: -921.888 where: short stacking energy: -359.468 Base-Backbone interact. energy: -1.637 local terms energy: -407.010427 where: bonds (distance) C4'-P energy: -62.975 bonds (distance) P-C4' energy: -81.143 flat angles C4'-P-C4' energy: -85.015 flat angles P-C4'-P energy: -64.285 tors. eta vs tors. theta energy: -113.592 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1574.443131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.443131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.843131 (E_RNA) where: Base-Base interactions energy: -900.956 where: short stacking energy: -341.534 Base-Backbone interact. energy: -1.933 local terms energy: -379.954009 where: bonds (distance) C4'-P energy: -70.246 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -117.986 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: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1475.132665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.132665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.132665 (E_RNA) where: Base-Base interactions energy: -816.187 where: short stacking energy: -313.859 Base-Backbone interact. energy: 3.050 local terms energy: -373.995294 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -85.623 flat angles C4'-P-C4' energy: -77.196 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -93.111 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: 232 Temperature: 1.350000 Total energy: -1445.992714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.992714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.792714 (E_RNA) where: Base-Base interactions energy: -794.081 where: short stacking energy: -306.343 Base-Backbone interact. energy: 0.726 local terms energy: -357.437676 where: bonds (distance) C4'-P energy: -72.902 bonds (distance) P-C4' energy: -70.570 flat angles C4'-P-C4' energy: -79.337 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -85.808 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: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1961.443129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.443129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.443129 (E_RNA) where: Base-Base interactions energy: -1149.704 where: short stacking energy: -469.027 Base-Backbone interact. energy: -2.665 local terms energy: -494.074305 where: bonds (distance) C4'-P energy: -90.087 bonds (distance) P-C4' energy: -85.053 flat angles C4'-P-C4' energy: -108.732 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -147.569 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1929.517273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.517273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.917273 (E_RNA) where: Base-Base interactions energy: -1113.855 where: short stacking energy: -469.224 Base-Backbone interact. energy: -3.116 local terms energy: -511.946657 where: bonds (distance) C4'-P energy: -85.691 bonds (distance) P-C4' energy: -98.751 flat angles C4'-P-C4' energy: -109.182 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -150.322 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: 233 Temperature: 1.000000 Total energy: -1879.045492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.045492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.845492 (E_RNA) where: Base-Base interactions energy: -1073.135 where: short stacking energy: -453.109 Base-Backbone interact. energy: 5.158 local terms energy: -479.868771 where: bonds (distance) C4'-P energy: -93.004 bonds (distance) P-C4' energy: -83.022 flat angles C4'-P-C4' energy: -99.235 flat angles P-C4'-P energy: -62.562 tors. eta vs tors. theta energy: -142.045 Dist. restrs. and SS energy: -331.200 (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: 233 Temperature: 1.050000 Total energy: -1832.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.822060 (E_RNA) where: Base-Base interactions energy: -1052.723 where: short stacking energy: -412.865 Base-Backbone interact. energy: 4.125 local terms energy: -463.224817 where: bonds (distance) C4'-P energy: -86.831 bonds (distance) P-C4' energy: -77.655 flat angles C4'-P-C4' energy: -96.786 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -137.994 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1786.289508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.289508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.689508 (E_RNA) where: Base-Base interactions energy: -1017.206 where: short stacking energy: -425.761 Base-Backbone interact. energy: -1.076 local terms energy: -449.407447 where: bonds (distance) C4'-P energy: -75.889 bonds (distance) P-C4' energy: -78.413 flat angles C4'-P-C4' energy: -89.006 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -141.156 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: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1720.326553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.526553 (E_RNA) where: Base-Base interactions energy: -984.023 where: short stacking energy: -401.277 Base-Backbone interact. energy: -0.383 local terms energy: -437.120696 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -87.579 flat angles C4'-P-C4' energy: -84.421 flat angles P-C4'-P energy: -66.018 tors. eta vs tors. theta energy: -125.612 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1634.808479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.808479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.208479 (E_RNA) where: Base-Base interactions energy: -945.292 where: short stacking energy: -370.225 Base-Backbone interact. energy: 4.343 local terms energy: -402.259903 where: bonds (distance) C4'-P energy: -79.919 bonds (distance) P-C4' energy: -67.282 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -121.108 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: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1606.646741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.646741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.046741 (E_RNA) where: Base-Base interactions energy: -910.530 where: short stacking energy: -365.483 Base-Backbone interact. energy: -0.695 local terms energy: -385.821693 where: bonds (distance) C4'-P energy: -68.076 bonds (distance) P-C4' energy: -72.111 flat angles C4'-P-C4' energy: -77.367 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -122.634 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1498.589236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.589236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.389236 (E_RNA) where: Base-Base interactions energy: -824.559 where: short stacking energy: -324.893 Base-Backbone interact. energy: 3.253 local terms energy: -382.083643 where: bonds (distance) C4'-P energy: -75.790 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -81.062 flat angles P-C4'-P energy: -58.946 tors. eta vs tors. theta energy: -96.723 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1374.009487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.009487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.409487 (E_RNA) where: Base-Base interactions energy: -736.441 where: short stacking energy: -278.131 Base-Backbone interact. energy: -0.019 local terms energy: -372.949235 where: bonds (distance) C4'-P energy: -65.163 bonds (distance) P-C4' energy: -82.291 flat angles C4'-P-C4' energy: -82.254 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -89.612 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: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1953.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.462863 (E_RNA) where: Base-Base interactions energy: -1123.138 where: short stacking energy: -465.423 Base-Backbone interact. energy: 3.792 local terms energy: -510.117416 where: bonds (distance) C4'-P energy: -100.578 bonds (distance) P-C4' energy: -83.286 flat angles C4'-P-C4' energy: -104.655 flat angles P-C4'-P energy: -66.977 tors. eta vs tors. theta energy: -154.621 Dist. restrs. and SS energy: -324.000 (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: 234 Temperature: 0.950000 Total energy: -1925.306113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.306113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.106113 (E_RNA) where: Base-Base interactions energy: -1112.880 where: short stacking energy: -464.888 Base-Backbone interact. energy: 0.307 local terms energy: -499.532842 where: bonds (distance) C4'-P energy: -83.319 bonds (distance) P-C4' energy: -93.772 flat angles C4'-P-C4' energy: -104.063 flat angles P-C4'-P energy: -63.027 tors. eta vs tors. theta energy: -155.351 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: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1829.659536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.659536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.659536 (E_RNA) where: Base-Base interactions energy: -1040.151 where: short stacking energy: -428.628 Base-Backbone interact. energy: -1.032 local terms energy: -464.476845 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -81.242 flat angles C4'-P-C4' energy: -104.639 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -132.379 Dist. restrs. and SS energy: -324.000 (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: 234 Temperature: 1.050000 Total energy: -1819.192390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.192390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.992390 (E_RNA) where: Base-Base interactions energy: -1026.676 where: short stacking energy: -433.084 Base-Backbone interact. energy: -2.262 local terms energy: -468.054716 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -89.808 flat angles C4'-P-C4' energy: -94.631 flat angles P-C4'-P energy: -67.639 tors. eta vs tors. theta energy: -135.841 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1812.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.105829 (E_RNA) where: Base-Base interactions energy: -1042.418 where: short stacking energy: -409.810 Base-Backbone interact. energy: 0.567 local terms energy: -441.254335 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -80.107 flat angles C4'-P-C4' energy: -97.578 flat angles P-C4'-P energy: -58.097 tors. eta vs tors. theta energy: -135.680 Dist. restrs. and SS energy: -329.400 (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: 234 Temperature: 1.150000 Total energy: -1755.953153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.953153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.153153 (E_RNA) where: Base-Base interactions energy: -996.047 where: short stacking energy: -386.750 Base-Backbone interact. energy: 2.214 local terms energy: -445.319684 where: bonds (distance) C4'-P energy: -89.750 bonds (distance) P-C4' energy: -77.153 flat angles C4'-P-C4' energy: -95.133 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -128.814 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1633.647029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.647029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.047029 (E_RNA) where: Base-Base interactions energy: -957.806 where: short stacking energy: -364.223 Base-Backbone interact. energy: -1.897 local terms energy: -382.343870 where: bonds (distance) C4'-P energy: -66.735 bonds (distance) P-C4' energy: -72.271 flat angles C4'-P-C4' energy: -83.021 flat angles P-C4'-P energy: -49.800 tors. eta vs tors. theta energy: -110.516 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: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1616.468706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.468706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.868706 (E_RNA) where: Base-Base interactions energy: -918.274 where: short stacking energy: -365.175 Base-Backbone interact. energy: 0.866 local terms energy: -380.460859 where: bonds (distance) C4'-P energy: -62.572 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -85.428 flat angles P-C4'-P energy: -47.045 tors. eta vs tors. theta energy: -113.198 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1494.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.217393 (E_RNA) where: Base-Base interactions energy: -812.211 where: short stacking energy: -305.929 Base-Backbone interact. energy: -1.858 local terms energy: -387.148451 where: bonds (distance) C4'-P energy: -72.720 bonds (distance) P-C4' energy: -77.443 flat angles C4'-P-C4' energy: -80.919 flat angles P-C4'-P energy: -54.960 tors. eta vs tors. theta energy: -101.106 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1396.362598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.362598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.762598 (E_RNA) where: Base-Base interactions energy: -758.394 where: short stacking energy: -289.596 Base-Backbone interact. energy: -0.958 local terms energy: -354.410761 where: bonds (distance) C4'-P energy: -62.039 bonds (distance) P-C4' energy: -70.253 flat angles C4'-P-C4' energy: -81.839 flat angles P-C4'-P energy: -57.073 tors. eta vs tors. theta energy: -83.207 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1947.523197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.523197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.523197 (E_RNA) where: Base-Base interactions energy: -1119.570 where: short stacking energy: -461.984 Base-Backbone interact. energy: -0.857 local terms energy: -503.096700 where: bonds (distance) C4'-P energy: -87.512 bonds (distance) P-C4' energy: -81.332 flat angles C4'-P-C4' energy: -119.026 flat angles P-C4'-P energy: -64.506 tors. eta vs tors. theta energy: -150.720 Dist. restrs. and SS energy: -324.000 (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: 235 Temperature: 0.950000 Total energy: -1903.840930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.840930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.440930 (E_RNA) where: Base-Base interactions energy: -1097.747 where: short stacking energy: -462.199 Base-Backbone interact. energy: -2.764 local terms energy: -500.929285 where: bonds (distance) C4'-P energy: -84.745 bonds (distance) P-C4' energy: -82.521 flat angles C4'-P-C4' energy: -96.041 flat angles P-C4'-P energy: -78.448 tors. eta vs tors. theta energy: -159.173 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: 235 Temperature: 1.000000 Total energy: -1821.231569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.231569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.631569 (E_RNA) where: Base-Base interactions energy: -1027.169 where: short stacking energy: -423.918 Base-Backbone interact. energy: 1.281 local terms energy: -485.743929 where: bonds (distance) C4'-P energy: -86.747 bonds (distance) P-C4' energy: -91.382 flat angles C4'-P-C4' energy: -103.042 flat angles P-C4'-P energy: -60.836 tors. eta vs tors. theta energy: -143.736 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1856.031254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.031254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.231254 (E_RNA) where: Base-Base interactions energy: -1070.723 where: short stacking energy: -448.280 Base-Backbone interact. energy: -0.289 local terms energy: -459.219394 where: bonds (distance) C4'-P energy: -80.843 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -149.062 Dist. restrs. and SS energy: -325.800 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1753.658179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.658179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.058179 (E_RNA) where: Base-Base interactions energy: -1017.599 where: short stacking energy: -396.113 Base-Backbone interact. energy: 1.442 local terms energy: -409.901350 where: bonds (distance) C4'-P energy: -71.165 bonds (distance) P-C4' energy: -75.453 flat angles C4'-P-C4' energy: -82.749 flat angles P-C4'-P energy: -54.279 tors. eta vs tors. theta energy: -126.257 Dist. restrs. and SS energy: -327.600 (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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1781.767598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.767598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.367598 (E_RNA) where: Base-Base interactions energy: -1031.293 where: short stacking energy: -411.492 Base-Backbone interact. energy: 1.017 local terms energy: -440.092129 where: bonds (distance) C4'-P energy: -61.924 bonds (distance) P-C4' energy: -74.559 flat angles C4'-P-C4' energy: -98.863 flat angles P-C4'-P energy: -68.932 tors. eta vs tors. theta energy: -135.815 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1665.628207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.628207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.228207 (E_RNA) where: Base-Base interactions energy: -969.251 where: short stacking energy: -376.856 Base-Backbone interact. energy: -1.655 local terms energy: -392.321417 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -68.435 flat angles C4'-P-C4' energy: -92.436 flat angles P-C4'-P energy: -50.883 tors. eta vs tors. theta energy: -112.899 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1532.041428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.041428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.641428 (E_RNA) where: Base-Base interactions energy: -859.176 where: short stacking energy: -348.384 Base-Backbone interact. energy: 0.294 local terms energy: -370.759419 where: bonds (distance) C4'-P energy: -76.226 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -116.187 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1557.742822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.742822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.342822 (E_RNA) where: Base-Base interactions energy: -884.256 where: short stacking energy: -354.825 Base-Backbone interact. energy: 0.015 local terms energy: -371.102196 where: bonds (distance) C4'-P energy: -64.696 bonds (distance) P-C4' energy: -71.601 flat angles C4'-P-C4' energy: -79.530 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -116.759 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1370.162383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.162383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.362383 (E_RNA) where: Base-Base interactions energy: -754.935 where: short stacking energy: -297.389 Base-Backbone interact. energy: -0.016 local terms energy: -343.411008 where: bonds (distance) C4'-P energy: -80.344 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -68.651 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -90.305 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: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1966.709792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.709792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.109792 (E_RNA) where: Base-Base interactions energy: -1161.612 where: short stacking energy: -487.244 Base-Backbone interact. energy: -0.391 local terms energy: -495.106773 where: bonds (distance) C4'-P energy: -76.716 bonds (distance) P-C4' energy: -95.928 flat angles C4'-P-C4' energy: -103.540 flat angles P-C4'-P energy: -70.992 tors. eta vs tors. theta energy: -147.932 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1915.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.959474 (E_RNA) where: Base-Base interactions energy: -1108.724 where: short stacking energy: -468.103 Base-Backbone interact. energy: -0.896 local terms energy: -494.338692 where: bonds (distance) C4'-P energy: -87.791 bonds (distance) P-C4' energy: -84.799 flat angles C4'-P-C4' energy: -98.784 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -155.537 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: 236 Temperature: 1.000000 Total energy: -1913.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.912925 (E_RNA) where: Base-Base interactions energy: -1092.237 where: short stacking energy: -460.467 Base-Backbone interact. energy: -0.795 local terms energy: -488.881050 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -86.219 flat angles C4'-P-C4' energy: -104.417 flat angles P-C4'-P energy: -64.391 tors. eta vs tors. theta energy: -151.070 Dist. restrs. and SS energy: -331.200 (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: 236 Temperature: 1.050000 Total energy: -1804.136952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.136952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.736952 (E_RNA) where: Base-Base interactions energy: -1023.400 where: short stacking energy: -418.030 Base-Backbone interact. energy: -4.112 local terms energy: -465.224835 where: bonds (distance) C4'-P energy: -95.592 bonds (distance) P-C4' energy: -84.377 flat angles C4'-P-C4' energy: -86.812 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -137.993 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1801.537737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.537737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.137737 (E_RNA) where: Base-Base interactions energy: -1043.365 where: short stacking energy: -419.217 Base-Backbone interact. energy: 0.330 local terms energy: -456.102748 where: bonds (distance) C4'-P energy: -72.595 bonds (distance) P-C4' energy: -76.804 flat angles C4'-P-C4' energy: -92.306 flat angles P-C4'-P energy: -75.298 tors. eta vs tors. theta energy: -139.100 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1760.267494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.267494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.867494 (E_RNA) where: Base-Base interactions energy: -1005.108 where: short stacking energy: -412.220 Base-Backbone interact. energy: -4.206 local terms energy: -439.553614 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -80.295 flat angles C4'-P-C4' energy: -90.170 flat angles P-C4'-P energy: -53.277 tors. eta vs tors. theta energy: -131.430 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1659.696453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.696453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.696453 (E_RNA) where: Base-Base interactions energy: -970.646 where: short stacking energy: -378.168 Base-Backbone interact. energy: 2.917 local terms energy: -394.967017 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -74.297 flat angles C4'-P-C4' energy: -89.940 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -110.542 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1541.321747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.321747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.921747 (E_RNA) where: Base-Base interactions energy: -880.905 where: short stacking energy: -339.253 Base-Backbone interact. energy: -2.114 local terms energy: -355.903353 where: bonds (distance) C4'-P energy: -60.857 bonds (distance) P-C4' energy: -65.448 flat angles C4'-P-C4' energy: -69.432 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -106.099 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1538.652366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.652366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.652366 (E_RNA) where: Base-Base interactions energy: -890.081 where: short stacking energy: -361.959 Base-Backbone interact. energy: -0.273 local terms energy: -351.298897 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -80.325 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -116.775 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1393.543052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.543052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.143052 (E_RNA) where: Base-Base interactions energy: -750.455 where: short stacking energy: -276.936 Base-Backbone interact. energy: -1.892 local terms energy: -356.796205 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -83.172 flat angles P-C4'-P energy: -47.480 tors. eta vs tors. theta energy: -89.401 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1969.250412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.250412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.050412 (E_RNA) where: Base-Base interactions energy: -1148.300 where: short stacking energy: -474.765 Base-Backbone interact. energy: 3.410 local terms energy: -502.161185 where: bonds (distance) C4'-P energy: -93.548 bonds (distance) P-C4' energy: -82.098 flat angles C4'-P-C4' energy: -109.138 flat angles P-C4'-P energy: -65.993 tors. eta vs tors. theta energy: -151.384 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1907.823538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.823538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.023538 (E_RNA) where: Base-Base interactions energy: -1093.841 where: short stacking energy: -438.930 Base-Backbone interact. energy: -0.155 local terms energy: -488.027051 where: bonds (distance) C4'-P energy: -82.790 bonds (distance) P-C4' energy: -83.157 flat angles C4'-P-C4' energy: -101.142 flat angles P-C4'-P energy: -75.819 tors. eta vs tors. theta energy: -145.119 Dist. restrs. and SS energy: -325.800 (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: 237 Temperature: 1.000000 Total energy: -1889.042471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.042471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.042471 (E_RNA) where: Base-Base interactions energy: -1083.546 where: short stacking energy: -447.504 Base-Backbone interact. energy: -0.321 local terms energy: -481.175749 where: bonds (distance) C4'-P energy: -87.005 bonds (distance) P-C4' energy: -90.076 flat angles C4'-P-C4' energy: -92.782 flat angles P-C4'-P energy: -62.070 tors. eta vs tors. theta energy: -149.243 Dist. restrs. and SS energy: -324.000 (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: 237 Temperature: 1.050000 Total energy: -1811.300645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.300645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.300645 (E_RNA) where: Base-Base interactions energy: -1030.586 where: short stacking energy: -423.463 Base-Backbone interact. energy: -0.653 local terms energy: -465.061676 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -84.684 flat angles C4'-P-C4' energy: -95.929 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -149.369 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1779.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.459286 (E_RNA) where: Base-Base interactions energy: -996.073 where: short stacking energy: -405.722 Base-Backbone interact. energy: -0.256 local terms energy: -466.130465 where: bonds (distance) C4'-P energy: -83.564 bonds (distance) P-C4' energy: -82.273 flat angles C4'-P-C4' energy: -96.706 flat angles P-C4'-P energy: -63.989 tors. eta vs tors. theta energy: -139.598 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1732.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.914934 (E_RNA) where: Base-Base interactions energy: -980.096 where: short stacking energy: -402.732 Base-Backbone interact. energy: 1.045 local terms energy: -443.864042 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -81.286 flat angles C4'-P-C4' energy: -91.549 flat angles P-C4'-P energy: -60.467 tors. eta vs tors. theta energy: -135.735 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1671.502384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.902384 (E_RNA) where: Base-Base interactions energy: -951.253 where: short stacking energy: -363.188 Base-Backbone interact. energy: -3.179 local terms energy: -407.469955 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -87.173 flat angles C4'-P-C4' energy: -81.339 flat angles P-C4'-P energy: -52.863 tors. eta vs tors. theta energy: -122.987 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1567.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.314983 (E_RNA) where: Base-Base interactions energy: -876.485 where: short stacking energy: -328.178 Base-Backbone interact. energy: -1.584 local terms energy: -407.245896 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -91.485 flat angles C4'-P-C4' energy: -83.216 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -108.401 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1539.720531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.720531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.120531 (E_RNA) where: Base-Base interactions energy: -871.826 where: short stacking energy: -333.518 Base-Backbone interact. energy: -0.101 local terms energy: -385.192715 where: bonds (distance) C4'-P energy: -65.767 bonds (distance) P-C4' energy: -86.859 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -107.419 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1390.294382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.294382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.294382 (E_RNA) where: Base-Base interactions energy: -768.177 where: short stacking energy: -318.977 Base-Backbone interact. energy: 2.205 local terms energy: -354.322777 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -89.386 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -80.647 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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1981.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.682528 (E_RNA) where: Base-Base interactions energy: -1149.462 where: short stacking energy: -477.402 Base-Backbone interact. energy: -2.684 local terms energy: -499.535810 where: bonds (distance) C4'-P energy: -86.923 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -105.962 flat angles P-C4'-P energy: -63.137 tors. eta vs tors. theta energy: -153.220 Dist. restrs. and SS energy: -329.400 (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: 238 Temperature: 0.950000 Total energy: -1900.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.216363 (E_RNA) where: Base-Base interactions energy: -1069.495 where: short stacking energy: -436.639 Base-Backbone interact. energy: -2.377 local terms energy: -499.344462 where: bonds (distance) C4'-P energy: -77.114 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -110.221 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -155.566 Dist. restrs. and SS energy: -329.400 (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: 238 Temperature: 1.000000 Total energy: -1911.790788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.790788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.590788 (E_RNA) where: Base-Base interactions energy: -1102.308 where: short stacking energy: -448.039 Base-Backbone interact. energy: -0.700 local terms energy: -486.582808 where: bonds (distance) C4'-P energy: -63.924 bonds (distance) P-C4' energy: -93.618 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -64.303 tors. eta vs tors. theta energy: -153.672 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1825.137793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.137793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.337793 (E_RNA) where: Base-Base interactions energy: -1021.565 where: short stacking energy: -423.638 Base-Backbone interact. energy: 0.567 local terms energy: -478.339940 where: bonds (distance) C4'-P energy: -80.474 bonds (distance) P-C4' energy: -83.546 flat angles C4'-P-C4' energy: -94.943 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -143.450 Dist. restrs. and SS energy: -325.800 (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: 238 Temperature: 1.100000 Total energy: -1802.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.445036 (E_RNA) where: Base-Base interactions energy: -1027.882 where: short stacking energy: -432.744 Base-Backbone interact. energy: -0.716 local terms energy: -474.846680 where: bonds (distance) C4'-P energy: -85.323 bonds (distance) P-C4' energy: -78.043 flat angles C4'-P-C4' energy: -98.452 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -147.839 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1762.276228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.276228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.476228 (E_RNA) where: Base-Base interactions energy: -1020.244 where: short stacking energy: -409.272 Base-Backbone interact. energy: 1.548 local terms energy: -426.779826 where: bonds (distance) C4'-P energy: -65.692 bonds (distance) P-C4' energy: -66.983 flat angles C4'-P-C4' energy: -97.609 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -137.598 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1657.664970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.664970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.864970 (E_RNA) where: Base-Base interactions energy: -941.624 where: short stacking energy: -366.450 Base-Backbone interact. energy: -1.016 local terms energy: -407.224823 where: bonds (distance) C4'-P energy: -80.480 bonds (distance) P-C4' energy: -73.932 flat angles C4'-P-C4' energy: -85.569 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -115.431 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1557.444879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.444879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.644879 (E_RNA) where: Base-Base interactions energy: -871.269 where: short stacking energy: -341.543 Base-Backbone interact. energy: -1.142 local terms energy: -386.234176 where: bonds (distance) C4'-P energy: -69.207 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -90.803 flat angles P-C4'-P energy: -54.699 tors. eta vs tors. theta energy: -107.917 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1539.300597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.300597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.100597 (E_RNA) where: Base-Base interactions energy: -877.123 where: short stacking energy: -343.502 Base-Backbone interact. energy: 0.474 local terms energy: -367.451902 where: bonds (distance) C4'-P energy: -75.288 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -92.688 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -105.718 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1388.109490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.109490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.909490 (E_RNA) where: Base-Base interactions energy: -751.340 where: short stacking energy: -310.101 Base-Backbone interact. energy: 0.640 local terms energy: -360.209890 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -72.290 flat angles C4'-P-C4' energy: -75.782 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -98.891 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1963.879998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.879998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.879998 (E_RNA) where: Base-Base interactions energy: -1125.455 where: short stacking energy: -471.789 Base-Backbone interact. energy: -0.242 local terms energy: -514.183058 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -98.716 flat angles C4'-P-C4' energy: -111.283 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -157.164 Dist. restrs. and SS energy: -324.000 (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: 239 Temperature: 0.950000 Total energy: -1932.999899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.999899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.399899 (E_RNA) where: Base-Base interactions energy: -1130.509 where: short stacking energy: -478.685 Base-Backbone interact. energy: -1.485 local terms energy: -491.405728 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -81.804 flat angles C4'-P-C4' energy: -95.864 flat angles P-C4'-P energy: -68.603 tors. eta vs tors. theta energy: -158.077 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: 239 Temperature: 1.000000 Total energy: -1905.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.107622 (E_RNA) where: Base-Base interactions energy: -1098.067 where: short stacking energy: -441.591 Base-Backbone interact. energy: -1.241 local terms energy: -476.799558 where: bonds (distance) C4'-P energy: -86.666 bonds (distance) P-C4' energy: -82.043 flat angles C4'-P-C4' energy: -107.705 flat angles P-C4'-P energy: -53.084 tors. eta vs tors. theta energy: -147.302 Dist. restrs. and SS energy: -329.400 (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: 239 Temperature: 1.050000 Total energy: -1847.268912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.468912 (E_RNA) where: Base-Base interactions energy: -1041.556 where: short stacking energy: -421.811 Base-Backbone interact. energy: -0.592 local terms energy: -488.320512 where: bonds (distance) C4'-P energy: -80.064 bonds (distance) P-C4' energy: -86.801 flat angles C4'-P-C4' energy: -101.486 flat angles P-C4'-P energy: -69.716 tors. eta vs tors. theta energy: -150.253 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1785.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.508018 (E_RNA) where: Base-Base interactions energy: -1019.264 where: short stacking energy: -419.081 Base-Backbone interact. energy: 0.461 local terms energy: -435.704872 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -66.064 flat angles C4'-P-C4' energy: -87.233 flat angles P-C4'-P energy: -68.451 tors. eta vs tors. theta energy: -139.129 Dist. restrs. and SS energy: -331.200 (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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1772.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.166132 (E_RNA) where: Base-Base interactions energy: -1030.813 where: short stacking energy: -418.293 Base-Backbone interact. energy: 1.504 local terms energy: -427.856339 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -96.320 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -137.528 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1685.858374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.858374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.458374 (E_RNA) where: Base-Base interactions energy: -966.584 where: short stacking energy: -379.769 Base-Backbone interact. energy: -0.906 local terms energy: -415.967612 where: bonds (distance) C4'-P energy: -72.593 bonds (distance) P-C4' energy: -80.180 flat angles C4'-P-C4' energy: -83.378 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -131.079 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: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1653.791256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.791256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.591256 (E_RNA) where: Base-Base interactions energy: -920.192 where: short stacking energy: -362.700 Base-Backbone interact. energy: -0.961 local terms energy: -419.438605 where: bonds (distance) C4'-P energy: -86.400 bonds (distance) P-C4' energy: -78.517 flat angles C4'-P-C4' energy: -73.239 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -124.005 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: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1504.286219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.286219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.086219 (E_RNA) where: Base-Base interactions energy: -839.285 where: short stacking energy: -341.404 Base-Backbone interact. energy: -2.442 local terms energy: -367.359209 where: bonds (distance) C4'-P energy: -72.620 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -74.527 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -109.275 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1395.111473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.111473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.911473 (E_RNA) where: Base-Base interactions energy: -761.309 where: short stacking energy: -275.532 Base-Backbone interact. energy: -0.448 local terms energy: -356.153978 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -67.921 flat angles C4'-P-C4' energy: -87.136 flat angles P-C4'-P energy: -52.633 tors. eta vs tors. theta energy: -94.686 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1951.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.026176 (E_RNA) where: Base-Base interactions energy: -1134.671 where: short stacking energy: -462.432 Base-Backbone interact. energy: -2.373 local terms energy: -486.982010 where: bonds (distance) C4'-P energy: -84.411 bonds (distance) P-C4' energy: -91.750 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -148.938 Dist. restrs. and SS energy: -327.600 (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: 240 Temperature: 0.950000 Total energy: -1935.869839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.869839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.869839 (E_RNA) where: Base-Base interactions energy: -1111.297 where: short stacking energy: -472.407 Base-Backbone interact. energy: -1.022 local terms energy: -499.551135 where: bonds (distance) C4'-P energy: -88.913 bonds (distance) P-C4' energy: -93.424 flat angles C4'-P-C4' energy: -101.712 flat angles P-C4'-P energy: -64.426 tors. eta vs tors. theta energy: -151.076 Dist. restrs. and SS energy: -324.000 (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: 240 Temperature: 1.000000 Total energy: -1886.926571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.926571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.326571 (E_RNA) where: Base-Base interactions energy: -1089.017 where: short stacking energy: -445.210 Base-Backbone interact. energy: 0.149 local terms energy: -479.459366 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -92.349 flat angles C4'-P-C4' energy: -104.791 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -151.744 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1849.592521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.592521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.992521 (E_RNA) where: Base-Base interactions energy: -1080.436 where: short stacking energy: -430.004 Base-Backbone interact. energy: -2.064 local terms energy: -448.491909 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -77.770 flat angles C4'-P-C4' energy: -93.232 flat angles P-C4'-P energy: -69.202 tors. eta vs tors. theta energy: -148.491 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1837.755009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.755009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.155009 (E_RNA) where: Base-Base interactions energy: -1064.197 where: short stacking energy: -425.614 Base-Backbone interact. energy: 2.333 local terms energy: -457.291276 where: bonds (distance) C4'-P energy: -70.247 bonds (distance) P-C4' energy: -79.354 flat angles C4'-P-C4' energy: -103.433 flat angles P-C4'-P energy: -69.339 tors. eta vs tors. theta energy: -134.918 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1766.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.611072 (E_RNA) where: Base-Base interactions energy: -1000.273 where: short stacking energy: -391.965 Base-Backbone interact. energy: 0.450 local terms energy: -458.787974 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -96.307 flat angles P-C4'-P energy: -66.454 tors. eta vs tors. theta energy: -141.448 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1699.357309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.357309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.757309 (E_RNA) where: Base-Base interactions energy: -981.680 where: short stacking energy: -394.230 Base-Backbone interact. energy: 1.630 local terms energy: -409.707667 where: bonds (distance) C4'-P energy: -78.491 bonds (distance) P-C4' energy: -62.203 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -55.970 tors. eta vs tors. theta energy: -133.377 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1643.747938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.747938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.947938 (E_RNA) where: Base-Base interactions energy: -916.569 where: short stacking energy: -364.564 Base-Backbone interact. energy: -0.121 local terms energy: -419.258214 where: bonds (distance) C4'-P energy: -71.821 bonds (distance) P-C4' energy: -84.907 flat angles C4'-P-C4' energy: -87.151 flat angles P-C4'-P energy: -50.731 tors. eta vs tors. theta energy: -124.648 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: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1508.676352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.676352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.676352 (E_RNA) where: Base-Base interactions energy: -833.371 where: short stacking energy: -334.535 Base-Backbone interact. energy: -1.756 local terms energy: -385.550145 where: bonds (distance) C4'-P energy: -80.686 bonds (distance) P-C4' energy: -71.399 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -49.306 tors. eta vs tors. theta energy: -106.657 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: 240 Temperature: 1.350000 Total energy: -1370.328880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.328880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.528880 (E_RNA) where: Base-Base interactions energy: -748.996 where: short stacking energy: -304.783 Base-Backbone interact. energy: -1.690 local terms energy: -347.842606 where: bonds (distance) C4'-P energy: -46.422 bonds (distance) P-C4' energy: -73.982 flat angles C4'-P-C4' energy: -89.866 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -86.932 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: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1983.743828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.743828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.143828 (E_RNA) where: Base-Base interactions energy: -1138.483 where: short stacking energy: -467.197 Base-Backbone interact. energy: -2.276 local terms energy: -524.385495 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -92.317 flat angles C4'-P-C4' energy: -109.798 flat angles P-C4'-P energy: -73.977 tors. eta vs tors. theta energy: -153.493 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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1940.277310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.277310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.677310 (E_RNA) where: Base-Base interactions energy: -1100.615 where: short stacking energy: -447.413 Base-Backbone interact. energy: -1.882 local terms energy: -501.180629 where: bonds (distance) C4'-P energy: -89.264 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -96.174 flat angles P-C4'-P energy: -72.292 tors. eta vs tors. theta energy: -155.385 Dist. restrs. and SS energy: -336.600 (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: 241 Temperature: 1.000000 Total energy: -1864.730466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.730466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.530466 (E_RNA) where: Base-Base interactions energy: -1076.691 where: short stacking energy: -438.216 Base-Backbone interact. energy: -0.592 local terms energy: -474.248375 where: bonds (distance) C4'-P energy: -89.776 bonds (distance) P-C4' energy: -77.794 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -150.412 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1859.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.567457 (E_RNA) where: Base-Base interactions energy: -1066.585 where: short stacking energy: -427.655 Base-Backbone interact. energy: 1.004 local terms energy: -458.986390 where: bonds (distance) C4'-P energy: -88.768 bonds (distance) P-C4' energy: -76.000 flat angles C4'-P-C4' energy: -89.206 flat angles P-C4'-P energy: -58.292 tors. eta vs tors. theta energy: -146.721 Dist. restrs. and SS energy: -334.800 (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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1826.890411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.890411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.290411 (E_RNA) where: Base-Base interactions energy: -1050.218 where: short stacking energy: -419.811 Base-Backbone interact. energy: 1.613 local terms energy: -450.686141 where: bonds (distance) C4'-P energy: -70.173 bonds (distance) P-C4' energy: -71.411 flat angles C4'-P-C4' energy: -101.153 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -147.073 Dist. restrs. and SS energy: -327.600 (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: 241 Temperature: 1.150000 Total energy: -1800.396416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.396416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.596416 (E_RNA) where: Base-Base interactions energy: -1053.444 where: short stacking energy: -420.722 Base-Backbone interact. energy: 1.270 local terms energy: -440.422400 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -100.665 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -146.952 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1670.083042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.083042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.483042 (E_RNA) where: Base-Base interactions energy: -963.155 where: short stacking energy: -367.186 Base-Backbone interact. energy: -0.461 local terms energy: -405.866504 where: bonds (distance) C4'-P energy: -75.354 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -81.502 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -116.857 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1519.508510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.508510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.308510 (E_RNA) where: Base-Base interactions energy: -842.827 where: short stacking energy: -330.444 Base-Backbone interact. energy: -0.362 local terms energy: -381.119614 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -67.685 flat angles C4'-P-C4' energy: -82.635 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -104.922 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1530.877279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.877279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.877279 (E_RNA) where: Base-Base interactions energy: -859.776 where: short stacking energy: -330.210 Base-Backbone interact. energy: -3.426 local terms energy: -379.675388 where: bonds (distance) C4'-P energy: -67.109 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -93.759 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -100.688 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: 241 Temperature: 1.350000 Total energy: -1367.246400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.246400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.246400 (E_RNA) where: Base-Base interactions energy: -737.795 where: short stacking energy: -275.892 Base-Backbone interact. energy: 0.941 local terms energy: -360.392014 where: bonds (distance) C4'-P energy: -59.707 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -82.750 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -94.383 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: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1961.543471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.543471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.343471 (E_RNA) where: Base-Base interactions energy: -1135.519 where: short stacking energy: -467.177 Base-Backbone interact. energy: -3.437 local terms energy: -509.386999 where: bonds (distance) C4'-P energy: -96.465 bonds (distance) P-C4' energy: -92.448 flat angles C4'-P-C4' energy: -103.509 flat angles P-C4'-P energy: -70.629 tors. eta vs tors. theta energy: -146.336 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: 242 Temperature: 0.950000 Total energy: -1931.291344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.291344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.491344 (E_RNA) where: Base-Base interactions energy: -1095.415 where: short stacking energy: -443.168 Base-Backbone interact. energy: 2.561 local terms energy: -503.636761 where: bonds (distance) C4'-P energy: -72.430 bonds (distance) P-C4' energy: -89.572 flat angles C4'-P-C4' energy: -110.609 flat angles P-C4'-P energy: -76.797 tors. eta vs tors. theta energy: -154.229 Dist. restrs. and SS energy: -334.800 (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: -1886.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.640544 (E_RNA) where: Base-Base interactions energy: -1096.469 where: short stacking energy: -452.662 Base-Backbone interact. energy: 0.217 local terms energy: -457.388175 where: bonds (distance) C4'-P energy: -79.950 bonds (distance) P-C4' energy: -78.139 flat angles C4'-P-C4' energy: -86.918 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -149.653 Dist. restrs. and SS energy: -333.000 (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: 242 Temperature: 1.050000 Total energy: -1824.790930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.790930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.190930 (E_RNA) where: Base-Base interactions energy: -1044.426 where: short stacking energy: -423.625 Base-Backbone interact. energy: -0.488 local terms energy: -461.276726 where: bonds (distance) C4'-P energy: -86.998 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -92.802 flat angles P-C4'-P energy: -49.803 tors. eta vs tors. theta energy: -143.603 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: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1784.616807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.616807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.016807 (E_RNA) where: Base-Base interactions energy: -1011.178 where: short stacking energy: -427.114 Base-Backbone interact. energy: -3.624 local terms energy: -442.215730 where: bonds (distance) C4'-P energy: -82.494 bonds (distance) P-C4' energy: -68.370 flat angles C4'-P-C4' energy: -91.461 flat angles P-C4'-P energy: -68.341 tors. eta vs tors. theta energy: -131.550 Dist. restrs. and SS energy: -327.600 (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: -1760.495071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.495071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.095071 (E_RNA) where: Base-Base interactions energy: -1005.047 where: short stacking energy: -396.386 Base-Backbone interact. energy: 5.102 local terms energy: -440.150112 where: bonds (distance) C4'-P energy: -68.246 bonds (distance) P-C4' energy: -83.314 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -139.232 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1655.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.538588 (E_RNA) where: Base-Base interactions energy: -939.124 where: short stacking energy: -367.189 Base-Backbone interact. energy: 1.473 local terms energy: -422.887051 where: bonds (distance) C4'-P energy: -75.780 bonds (distance) P-C4' energy: -70.939 flat angles C4'-P-C4' energy: -92.326 flat angles P-C4'-P energy: -61.021 tors. eta vs tors. theta energy: -122.821 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1496.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.158303 (E_RNA) where: Base-Base interactions energy: -851.254 where: short stacking energy: -335.354 Base-Backbone interact. energy: 3.576 local terms energy: -368.480028 where: bonds (distance) C4'-P energy: -68.570 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -75.096 flat angles P-C4'-P energy: -50.530 tors. eta vs tors. theta energy: -100.115 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1521.815307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.815307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.015307 (E_RNA) where: Base-Base interactions energy: -852.778 where: short stacking energy: -345.605 Base-Backbone interact. energy: -1.418 local terms energy: -377.819612 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -83.530 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -116.858 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: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1419.190032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.190032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.390032 (E_RNA) where: Base-Base interactions energy: -777.862 where: short stacking energy: -300.279 Base-Backbone interact. energy: 0.583 local terms energy: -352.110651 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -54.316 tors. eta vs tors. theta energy: -95.187 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1938.138055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.138055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.138055 (E_RNA) where: Base-Base interactions energy: -1122.973 where: short stacking energy: -465.162 Base-Backbone interact. energy: -2.252 local terms energy: -497.912684 where: bonds (distance) C4'-P energy: -83.166 bonds (distance) P-C4' energy: -86.816 flat angles C4'-P-C4' energy: -101.362 flat angles P-C4'-P energy: -74.006 tors. eta vs tors. theta energy: -152.562 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1957.361435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.361435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.161435 (E_RNA) where: Base-Base interactions energy: -1096.072 where: short stacking energy: -470.574 Base-Backbone interact. energy: -1.900 local terms energy: -528.189098 where: bonds (distance) C4'-P energy: -95.887 bonds (distance) P-C4' energy: -97.329 flat angles C4'-P-C4' energy: -107.921 flat angles P-C4'-P energy: -71.481 tors. eta vs tors. theta energy: -155.572 Dist. restrs. and SS energy: -331.200 (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: 243 Temperature: 1.000000 Total energy: -1899.464406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.464406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.864406 (E_RNA) where: Base-Base interactions energy: -1098.505 where: short stacking energy: -443.319 Base-Backbone interact. energy: 2.797 local terms energy: -476.156927 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -83.610 flat angles C4'-P-C4' energy: -105.132 flat angles P-C4'-P energy: -78.513 tors. eta vs tors. theta energy: -141.758 Dist. restrs. and SS energy: -327.600 (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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1824.721820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.721820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.321820 (E_RNA) where: Base-Base interactions energy: -1036.537 where: short stacking energy: -422.493 Base-Backbone interact. energy: 2.613 local terms energy: -479.398523 where: bonds (distance) C4'-P energy: -79.987 bonds (distance) P-C4' energy: -89.098 flat angles C4'-P-C4' energy: -106.898 flat angles P-C4'-P energy: -62.138 tors. eta vs tors. theta energy: -141.278 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1797.532789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.532789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.332789 (E_RNA) where: Base-Base interactions energy: -1058.675 where: short stacking energy: -404.964 Base-Backbone interact. energy: -0.384 local terms energy: -443.273681 where: bonds (distance) C4'-P energy: -72.770 bonds (distance) P-C4' energy: -80.060 flat angles C4'-P-C4' energy: -85.187 flat angles P-C4'-P energy: -67.106 tors. eta vs tors. theta energy: -138.151 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: 243 Temperature: 1.150000 Total energy: -1757.971853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.971853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.571853 (E_RNA) where: Base-Base interactions energy: -984.061 where: short stacking energy: -394.496 Base-Backbone interact. energy: 0.327 local terms energy: -453.838602 where: bonds (distance) C4'-P energy: -94.778 bonds (distance) P-C4' energy: -71.729 flat angles C4'-P-C4' energy: -95.701 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -135.786 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1644.627700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.627700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.227700 (E_RNA) where: Base-Base interactions energy: -943.769 where: short stacking energy: -378.656 Base-Backbone interact. energy: 0.434 local terms energy: -407.893110 where: bonds (distance) C4'-P energy: -70.859 bonds (distance) P-C4' energy: -81.627 flat angles C4'-P-C4' energy: -79.676 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -120.761 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1599.178533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.178533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.778533 (E_RNA) where: Base-Base interactions energy: -877.961 where: short stacking energy: -349.254 Base-Backbone interact. energy: -1.691 local terms energy: -399.126968 where: bonds (distance) C4'-P energy: -68.891 bonds (distance) P-C4' energy: -72.404 flat angles C4'-P-C4' energy: -78.387 flat angles P-C4'-P energy: -51.991 tors. eta vs tors. theta energy: -127.454 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1485.797244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.797244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.397244 (E_RNA) where: Base-Base interactions energy: -823.111 where: short stacking energy: -304.175 Base-Backbone interact. energy: -1.447 local terms energy: -358.839525 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -94.809 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1446.962726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.962726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.962726 (E_RNA) where: Base-Base interactions energy: -808.523 where: short stacking energy: -316.794 Base-Backbone interact. energy: -0.072 local terms energy: -341.367552 where: bonds (distance) C4'-P energy: -61.220 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -80.242 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -99.472 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: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1954.309460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.309460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.309460 (E_RNA) where: Base-Base interactions energy: -1151.377 where: short stacking energy: -488.696 Base-Backbone interact. energy: 0.075 local terms energy: -488.007585 where: bonds (distance) C4'-P energy: -88.730 bonds (distance) P-C4' energy: -80.874 flat angles C4'-P-C4' energy: -88.539 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -156.101 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: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1918.153767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.153767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.753767 (E_RNA) where: Base-Base interactions energy: -1124.139 where: short stacking energy: -455.595 Base-Backbone interact. energy: -0.058 local terms energy: -482.556757 where: bonds (distance) C4'-P energy: -89.354 bonds (distance) P-C4' energy: -82.348 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -150.544 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: 244 Temperature: 1.000000 Total energy: -1885.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.450992 (E_RNA) where: Base-Base interactions energy: -1094.072 where: short stacking energy: -441.213 Base-Backbone interact. energy: 0.158 local terms energy: -478.536828 where: bonds (distance) C4'-P energy: -78.699 bonds (distance) P-C4' energy: -87.807 flat angles C4'-P-C4' energy: -96.173 flat angles P-C4'-P energy: -67.891 tors. eta vs tors. theta energy: -147.967 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1835.443219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.443219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.243219 (E_RNA) where: Base-Base interactions energy: -1063.846 where: short stacking energy: -435.334 Base-Backbone interact. energy: 1.294 local terms energy: -468.691086 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -83.995 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -66.297 tors. eta vs tors. theta energy: -139.571 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1799.524409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.524409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.524409 (E_RNA) where: Base-Base interactions energy: -1018.208 where: short stacking energy: -418.712 Base-Backbone interact. energy: 1.428 local terms energy: -467.743882 where: bonds (distance) C4'-P energy: -81.049 bonds (distance) P-C4' energy: -85.721 flat angles C4'-P-C4' energy: -93.917 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -146.406 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1758.071230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.071230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.471230 (E_RNA) where: Base-Base interactions energy: -992.918 where: short stacking energy: -413.378 Base-Backbone interact. energy: 0.885 local terms energy: -438.437695 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -92.964 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -51.064 tors. eta vs tors. theta energy: -137.599 Dist. restrs. and SS energy: -327.600 (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: 244 Temperature: 1.200000 Total energy: -1629.064905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.064905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.864905 (E_RNA) where: Base-Base interactions energy: -914.197 where: short stacking energy: -362.989 Base-Backbone interact. energy: -2.004 local terms energy: -417.664227 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -89.089 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -113.759 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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1645.611674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.611674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.211674 (E_RNA) where: Base-Base interactions energy: -929.095 where: short stacking energy: -377.585 Base-Backbone interact. energy: -0.362 local terms energy: -404.754263 where: bonds (distance) C4'-P energy: -74.342 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -80.251 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -131.294 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1509.784622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.784622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.584622 (E_RNA) where: Base-Base interactions energy: -834.965 where: short stacking energy: -306.970 Base-Backbone interact. energy: -2.533 local terms energy: -386.087429 where: bonds (distance) C4'-P energy: -74.814 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -84.425 flat angles P-C4'-P energy: -54.849 tors. eta vs tors. theta energy: -94.545 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1380.351072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.351072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.751072 (E_RNA) where: Base-Base interactions energy: -761.995 where: short stacking energy: -296.245 Base-Backbone interact. energy: 4.517 local terms energy: -349.272538 where: bonds (distance) C4'-P energy: -67.242 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -90.659 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: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1979.074782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.074782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.274782 (E_RNA) where: Base-Base interactions energy: -1143.680 where: short stacking energy: -482.687 Base-Backbone interact. energy: -0.528 local terms energy: -518.066784 where: bonds (distance) C4'-P energy: -83.694 bonds (distance) P-C4' energy: -91.679 flat angles C4'-P-C4' energy: -110.732 flat angles P-C4'-P energy: -70.205 tors. eta vs tors. theta energy: -161.757 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: 245 Temperature: 0.950000 Total energy: -1935.435486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.435486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.435486 (E_RNA) where: Base-Base interactions energy: -1129.061 where: short stacking energy: -462.824 Base-Backbone interact. energy: -1.488 local terms energy: -480.886118 where: bonds (distance) C4'-P energy: -78.523 bonds (distance) P-C4' energy: -87.374 flat angles C4'-P-C4' energy: -96.910 flat angles P-C4'-P energy: -66.996 tors. eta vs tors. theta energy: -151.082 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1888.491054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.491054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.291054 (E_RNA) where: Base-Base interactions energy: -1085.422 where: short stacking energy: -451.847 Base-Backbone interact. energy: 2.259 local terms energy: -483.127195 where: bonds (distance) C4'-P energy: -81.335 bonds (distance) P-C4' energy: -83.584 flat angles C4'-P-C4' energy: -103.548 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -147.938 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1873.396789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.396789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.596789 (E_RNA) where: Base-Base interactions energy: -1070.699 where: short stacking energy: -431.258 Base-Backbone interact. energy: -2.241 local terms energy: -474.657457 where: bonds (distance) C4'-P energy: -78.818 bonds (distance) P-C4' energy: -79.667 flat angles C4'-P-C4' energy: -111.118 flat angles P-C4'-P energy: -63.602 tors. eta vs tors. theta energy: -141.453 Dist. restrs. and SS energy: -325.800 (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: 245 Temperature: 1.100000 Total energy: -1820.742828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.742828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.542828 (E_RNA) where: Base-Base interactions energy: -1065.234 where: short stacking energy: -423.491 Base-Backbone interact. energy: -1.108 local terms energy: -441.201447 where: bonds (distance) C4'-P energy: -60.881 bonds (distance) P-C4' energy: -79.901 flat angles C4'-P-C4' energy: -101.185 flat angles P-C4'-P energy: -60.887 tors. eta vs tors. theta energy: -138.347 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1769.645690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.645690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.045690 (E_RNA) where: Base-Base interactions energy: -1025.329 where: short stacking energy: -422.573 Base-Backbone interact. energy: 0.105 local terms energy: -425.822012 where: bonds (distance) C4'-P energy: -68.995 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -81.574 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -140.918 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1595.690264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.690264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.890264 (E_RNA) where: Base-Base interactions energy: -867.287 where: short stacking energy: -355.518 Base-Backbone interact. energy: -0.327 local terms energy: -429.276535 where: bonds (distance) C4'-P energy: -92.748 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -94.883 flat angles P-C4'-P energy: -61.067 tors. eta vs tors. theta energy: -116.783 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1623.521746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.521746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.921746 (E_RNA) where: Base-Base interactions energy: -908.294 where: short stacking energy: -362.944 Base-Backbone interact. energy: 2.566 local terms energy: -426.193226 where: bonds (distance) C4'-P energy: -75.564 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -81.497 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -124.695 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1511.206834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.206834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.206834 (E_RNA) where: Base-Base interactions energy: -844.112 where: short stacking energy: -299.360 Base-Backbone interact. energy: -1.847 local terms energy: -359.248026 where: bonds (distance) C4'-P energy: -75.520 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -76.869 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -93.948 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1406.591153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.591153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.991153 (E_RNA) where: Base-Base interactions energy: -743.847 where: short stacking energy: -284.032 Base-Backbone interact. energy: -1.947 local terms energy: -369.197187 where: bonds (distance) C4'-P energy: -69.087 bonds (distance) P-C4' energy: -70.330 flat angles C4'-P-C4' energy: -89.272 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -91.792 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1952.879799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.879799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.279799 (E_RNA) where: Base-Base interactions energy: -1115.523 where: short stacking energy: -481.379 Base-Backbone interact. energy: -5.228 local terms energy: -504.529609 where: bonds (distance) C4'-P energy: -80.966 bonds (distance) P-C4' energy: -83.897 flat angles C4'-P-C4' energy: -106.793 flat angles P-C4'-P energy: -77.939 tors. eta vs tors. theta energy: -154.935 Dist. restrs. and SS energy: -327.600 (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: 246 Temperature: 0.950000 Total energy: -1931.484807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.484807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.484807 (E_RNA) where: Base-Base interactions energy: -1140.039 where: short stacking energy: -465.732 Base-Backbone interact. energy: 0.920 local terms energy: -477.366138 where: bonds (distance) C4'-P energy: -81.220 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -98.926 flat angles P-C4'-P energy: -75.471 tors. eta vs tors. theta energy: -147.902 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1880.186491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.186491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.386491 (E_RNA) where: Base-Base interactions energy: -1104.015 where: short stacking energy: -448.520 Base-Backbone interact. energy: 0.621 local terms energy: -477.992043 where: bonds (distance) C4'-P energy: -79.739 bonds (distance) P-C4' energy: -93.377 flat angles C4'-P-C4' energy: -99.236 flat angles P-C4'-P energy: -55.514 tors. eta vs tors. theta energy: -150.126 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1840.301649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.301649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.701649 (E_RNA) where: Base-Base interactions energy: -1074.715 where: short stacking energy: -456.265 Base-Backbone interact. energy: -3.232 local terms energy: -443.754290 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -74.044 flat angles C4'-P-C4' energy: -92.859 flat angles P-C4'-P energy: -67.995 tors. eta vs tors. theta energy: -136.915 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1820.300697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.300697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.100697 (E_RNA) where: Base-Base interactions energy: -1029.636 where: short stacking energy: -431.379 Base-Backbone interact. energy: 0.012 local terms energy: -468.477264 where: bonds (distance) C4'-P energy: -86.354 bonds (distance) P-C4' energy: -72.923 flat angles C4'-P-C4' energy: -98.605 flat angles P-C4'-P energy: -69.513 tors. eta vs tors. theta energy: -141.083 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: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1718.262025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.862025 (E_RNA) where: Base-Base interactions energy: -980.560 where: short stacking energy: -397.621 Base-Backbone interact. energy: 2.369 local terms energy: -428.670941 where: bonds (distance) C4'-P energy: -86.300 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -83.847 flat angles P-C4'-P energy: -61.755 tors. eta vs tors. theta energy: -128.607 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1676.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.740364 (E_RNA) where: Base-Base interactions energy: -943.405 where: short stacking energy: -374.148 Base-Backbone interact. energy: -1.738 local terms energy: -419.597606 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -86.380 flat angles C4'-P-C4' energy: -86.980 flat angles P-C4'-P energy: -56.985 tors. eta vs tors. theta energy: -123.169 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: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1568.184091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.184091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.584091 (E_RNA) where: Base-Base interactions energy: -869.802 where: short stacking energy: -342.175 Base-Backbone interact. energy: -1.925 local terms energy: -395.856990 where: bonds (distance) C4'-P energy: -69.137 bonds (distance) P-C4' energy: -75.690 flat angles C4'-P-C4' energy: -88.791 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -119.310 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1510.655267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.655267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.255267 (E_RNA) where: Base-Base interactions energy: -844.321 where: short stacking energy: -334.186 Base-Backbone interact. energy: -1.963 local terms energy: -379.971664 where: bonds (distance) C4'-P energy: -75.174 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -81.018 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -113.488 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: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1409.659067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.659067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.659067 (E_RNA) where: Base-Base interactions energy: -780.639 where: short stacking energy: -313.665 Base-Backbone interact. energy: -0.862 local terms energy: -340.157823 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -73.115 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -91.396 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1970.098433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.098433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.898433 (E_RNA) where: Base-Base interactions energy: -1139.771 where: short stacking energy: -478.407 Base-Backbone interact. energy: -3.404 local terms energy: -495.723320 where: bonds (distance) C4'-P energy: -78.530 bonds (distance) P-C4' energy: -94.251 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -149.289 Dist. restrs. and SS energy: -331.200 (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: 247 Temperature: 0.950000 Total energy: -1922.488286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.488286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.688286 (E_RNA) where: Base-Base interactions energy: -1110.367 where: short stacking energy: -451.800 Base-Backbone interact. energy: 1.073 local terms energy: -496.394843 where: bonds (distance) C4'-P energy: -88.472 bonds (distance) P-C4' energy: -92.232 flat angles C4'-P-C4' energy: -98.525 flat angles P-C4'-P energy: -68.639 tors. eta vs tors. theta energy: -148.527 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: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1891.982569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.982569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.982569 (E_RNA) where: Base-Base interactions energy: -1108.974 where: short stacking energy: -458.119 Base-Backbone interact. energy: -0.595 local terms energy: -485.413134 where: bonds (distance) C4'-P energy: -83.759 bonds (distance) P-C4' energy: -87.472 flat angles C4'-P-C4' energy: -101.547 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -146.427 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1854.510533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.510533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.510533 (E_RNA) where: Base-Base interactions energy: -1068.818 where: short stacking energy: -436.789 Base-Backbone interact. energy: -1.588 local terms energy: -451.103774 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -75.278 flat angles C4'-P-C4' energy: -97.454 flat angles P-C4'-P energy: -66.227 tors. eta vs tors. theta energy: -137.315 Dist. restrs. and SS energy: -333.000 (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: 247 Temperature: 1.100000 Total energy: -1813.153704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.153704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.753704 (E_RNA) where: Base-Base interactions energy: -1023.954 where: short stacking energy: -407.900 Base-Backbone interact. energy: -0.549 local terms energy: -486.250732 where: bonds (distance) C4'-P energy: -90.972 bonds (distance) P-C4' energy: -89.675 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -147.689 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1752.425070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.625070 (E_RNA) where: Base-Base interactions energy: -982.407 where: short stacking energy: -386.767 Base-Backbone interact. energy: 2.342 local terms energy: -446.560048 where: bonds (distance) C4'-P energy: -69.456 bonds (distance) P-C4' energy: -80.739 flat angles C4'-P-C4' energy: -103.759 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -130.485 Dist. restrs. and SS energy: -325.800 (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: 247 Temperature: 1.200000 Total energy: -1681.286376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.286376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.686376 (E_RNA) where: Base-Base interactions energy: -928.196 where: short stacking energy: -367.641 Base-Backbone interact. energy: -2.153 local terms energy: -450.337253 where: bonds (distance) C4'-P energy: -92.252 bonds (distance) P-C4' energy: -86.321 flat angles C4'-P-C4' energy: -86.733 flat angles P-C4'-P energy: -62.367 tors. eta vs tors. theta energy: -122.664 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1551.005929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.005929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.205929 (E_RNA) where: Base-Base interactions energy: -830.174 where: short stacking energy: -326.210 Base-Backbone interact. energy: -2.807 local terms energy: -410.224393 where: bonds (distance) C4'-P energy: -78.676 bonds (distance) P-C4' energy: -80.376 flat angles C4'-P-C4' energy: -95.645 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -104.733 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1511.412606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.412606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.612606 (E_RNA) where: Base-Base interactions energy: -834.542 where: short stacking energy: -326.413 Base-Backbone interact. energy: 0.666 local terms energy: -369.736804 where: bonds (distance) C4'-P energy: -71.738 bonds (distance) P-C4' energy: -67.896 flat angles C4'-P-C4' energy: -81.709 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -111.874 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1408.761893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.761893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.961893 (E_RNA) where: Base-Base interactions energy: -779.446 where: short stacking energy: -262.559 Base-Backbone interact. energy: 1.437 local terms energy: -349.952236 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -73.777 flat angles C4'-P-C4' energy: -82.097 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -80.459 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1966.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.567699 (E_RNA) where: Base-Base interactions energy: -1149.453 where: short stacking energy: -465.545 Base-Backbone interact. energy: -4.709 local terms energy: -495.405633 where: bonds (distance) C4'-P energy: -82.077 bonds (distance) P-C4' energy: -87.538 flat angles C4'-P-C4' energy: -103.069 flat angles P-C4'-P energy: -69.436 tors. eta vs tors. theta energy: -153.285 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: 248 Temperature: 0.950000 Total energy: -1932.191796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.191796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.191796 (E_RNA) where: Base-Base interactions energy: -1128.314 where: short stacking energy: -453.418 Base-Backbone interact. energy: -0.934 local terms energy: -478.943791 where: bonds (distance) C4'-P energy: -85.711 bonds (distance) P-C4' energy: -77.335 flat angles C4'-P-C4' energy: -104.347 flat angles P-C4'-P energy: -68.262 tors. eta vs tors. theta energy: -143.289 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1868.986441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.986441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.786441 (E_RNA) where: Base-Base interactions energy: -1062.602 where: short stacking energy: -430.164 Base-Backbone interact. energy: -1.690 local terms energy: -473.493538 where: bonds (distance) C4'-P energy: -73.665 bonds (distance) P-C4' energy: -81.654 flat angles C4'-P-C4' energy: -104.009 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -138.809 Dist. restrs. and SS energy: -331.200 (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: 248 Temperature: 1.050000 Total energy: -1832.787403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.787403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.587403 (E_RNA) where: Base-Base interactions energy: -1043.982 where: short stacking energy: -417.366 Base-Backbone interact. energy: -4.254 local terms energy: -462.351880 where: bonds (distance) C4'-P energy: -87.955 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -102.075 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -142.982 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: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1793.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.467302 (E_RNA) where: Base-Base interactions energy: -1026.222 where: short stacking energy: -421.514 Base-Backbone interact. energy: -1.593 local terms energy: -454.651891 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -96.540 flat angles P-C4'-P energy: -64.546 tors. eta vs tors. theta energy: -139.020 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1743.447942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.447942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.447942 (E_RNA) where: Base-Base interactions energy: -977.973 where: short stacking energy: -387.121 Base-Backbone interact. energy: 4.099 local terms energy: -454.573108 where: bonds (distance) C4'-P energy: -70.205 bonds (distance) P-C4' energy: -88.875 flat angles C4'-P-C4' energy: -95.364 flat angles P-C4'-P energy: -73.733 tors. eta vs tors. theta energy: -126.396 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1656.961783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.961783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.761783 (E_RNA) where: Base-Base interactions energy: -930.593 where: short stacking energy: -349.560 Base-Backbone interact. energy: -1.225 local terms energy: -411.943269 where: bonds (distance) C4'-P energy: -89.997 bonds (distance) P-C4' energy: -72.270 flat angles C4'-P-C4' energy: -82.715 flat angles P-C4'-P energy: -54.958 tors. eta vs tors. theta energy: -112.003 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1564.201313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.201313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.601313 (E_RNA) where: Base-Base interactions energy: -855.690 where: short stacking energy: -334.338 Base-Backbone interact. energy: -3.911 local terms energy: -377.000506 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -53.357 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -109.394 Dist. restrs. and SS energy: -327.600 (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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1510.355076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.355076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.355076 (E_RNA) where: Base-Base interactions energy: -837.573 where: short stacking energy: -322.877 Base-Backbone interact. energy: -2.944 local terms energy: -363.837721 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -64.019 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -100.982 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1360.219590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.219590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.419590 (E_RNA) where: Base-Base interactions energy: -750.380 where: short stacking energy: -270.007 Base-Backbone interact. energy: 0.030 local terms energy: -320.069080 where: bonds (distance) C4'-P energy: -65.920 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -72.894 flat angles P-C4'-P energy: -50.755 tors. eta vs tors. theta energy: -72.380 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: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1958.920966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.920966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.920966 (E_RNA) where: Base-Base interactions energy: -1132.923 where: short stacking energy: -463.955 Base-Backbone interact. energy: 0.935 local terms energy: -502.932933 where: bonds (distance) C4'-P energy: -90.350 bonds (distance) P-C4' energy: -88.129 flat angles C4'-P-C4' energy: -103.963 flat angles P-C4'-P energy: -67.390 tors. eta vs tors. theta energy: -153.100 Dist. restrs. and SS energy: -324.000 (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: -1941.967246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.967246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.767246 (E_RNA) where: Base-Base interactions energy: -1125.168 where: short stacking energy: -449.214 Base-Backbone interact. energy: 1.409 local terms energy: -496.008171 where: bonds (distance) C4'-P energy: -88.758 bonds (distance) P-C4' energy: -83.917 flat angles C4'-P-C4' energy: -100.598 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -151.555 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1909.250174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.050174 (E_RNA) where: Base-Base interactions energy: -1086.459 where: short stacking energy: -446.906 Base-Backbone interact. energy: -0.682 local terms energy: -499.909072 where: bonds (distance) C4'-P energy: -95.472 bonds (distance) P-C4' energy: -89.216 flat angles C4'-P-C4' energy: -102.487 flat angles P-C4'-P energy: -60.122 tors. eta vs tors. theta energy: -152.612 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1840.211918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.211918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.611918 (E_RNA) where: Base-Base interactions energy: -1043.808 where: short stacking energy: -423.948 Base-Backbone interact. energy: -4.564 local terms energy: -464.239358 where: bonds (distance) C4'-P energy: -77.377 bonds (distance) P-C4' energy: -76.826 flat angles C4'-P-C4' energy: -99.446 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -145.935 Dist. restrs. and SS energy: -327.600 (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: 249 Temperature: 1.100000 Total energy: -1816.610920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.610920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.410920 (E_RNA) where: Base-Base interactions energy: -1058.926 where: short stacking energy: -424.860 Base-Backbone interact. energy: -1.663 local terms energy: -460.821017 where: bonds (distance) C4'-P energy: -77.904 bonds (distance) P-C4' energy: -86.644 flat angles C4'-P-C4' energy: -90.564 flat angles P-C4'-P energy: -66.169 tors. eta vs tors. theta energy: -139.540 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: 249 Temperature: 1.150000 Total energy: -1694.667357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.667357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.067357 (E_RNA) where: Base-Base interactions energy: -970.064 where: short stacking energy: -380.758 Base-Backbone interact. energy: 3.027 local terms energy: -418.030788 where: bonds (distance) C4'-P energy: -73.212 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -93.900 flat angles P-C4'-P energy: -57.733 tors. eta vs tors. theta energy: -132.440 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: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1694.986092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.986092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.986092 (E_RNA) where: Base-Base interactions energy: -951.514 where: short stacking energy: -375.498 Base-Backbone interact. energy: -0.755 local terms energy: -427.717536 where: bonds (distance) C4'-P energy: -89.433 bonds (distance) P-C4' energy: -86.050 flat angles C4'-P-C4' energy: -82.831 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -113.266 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1573.761539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.761539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.761539 (E_RNA) where: Base-Base interactions energy: -856.947 where: short stacking energy: -353.062 Base-Backbone interact. energy: -1.535 local terms energy: -400.280211 where: bonds (distance) C4'-P energy: -61.240 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -59.842 tors. eta vs tors. theta energy: -114.015 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1514.425242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.425242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.625242 (E_RNA) where: Base-Base interactions energy: -840.302 where: short stacking energy: -339.203 Base-Backbone interact. energy: -0.837 local terms energy: -374.486292 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -70.393 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -97.445 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1366.473713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.473713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.273713 (E_RNA) where: Base-Base interactions energy: -711.547 where: short stacking energy: -288.457 Base-Backbone interact. energy: 1.055 local terms energy: -360.782319 where: bonds (distance) C4'-P energy: -63.832 bonds (distance) P-C4' energy: -68.108 flat angles C4'-P-C4' energy: -90.456 flat angles P-C4'-P energy: -51.691 tors. eta vs tors. theta energy: -86.696 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1948.156543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.156543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.156543 (E_RNA) where: Base-Base interactions energy: -1135.920 where: short stacking energy: -470.430 Base-Backbone interact. energy: -0.067 local terms energy: -497.169668 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -92.752 flat angles C4'-P-C4' energy: -103.264 flat angles P-C4'-P energy: -71.946 tors. eta vs tors. theta energy: -152.554 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1935.893483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.893483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.693483 (E_RNA) where: Base-Base interactions energy: -1119.414 where: short stacking energy: -465.193 Base-Backbone interact. energy: 0.190 local terms energy: -503.469435 where: bonds (distance) C4'-P energy: -77.825 bonds (distance) P-C4' energy: -87.884 flat angles C4'-P-C4' energy: -107.834 flat angles P-C4'-P energy: -69.213 tors. eta vs tors. theta energy: -160.714 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1875.732538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.732538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.932538 (E_RNA) where: Base-Base interactions energy: -1074.281 where: short stacking energy: -438.370 Base-Backbone interact. energy: -5.723 local terms energy: -487.927992 where: bonds (distance) C4'-P energy: -85.794 bonds (distance) P-C4' energy: -92.167 flat angles C4'-P-C4' energy: -101.103 flat angles P-C4'-P energy: -64.045 tors. eta vs tors. theta energy: -144.819 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: 250 Temperature: 1.050000 Total energy: -1846.305169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.305169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.905169 (E_RNA) where: Base-Base interactions energy: -1053.389 where: short stacking energy: -426.597 Base-Backbone interact. energy: 3.451 local terms energy: -475.967645 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -86.836 flat angles C4'-P-C4' energy: -98.947 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -144.787 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1810.037933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.037933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.237933 (E_RNA) where: Base-Base interactions energy: -1037.415 where: short stacking energy: -418.885 Base-Backbone interact. energy: -0.717 local terms energy: -455.106411 where: bonds (distance) C4'-P energy: -75.963 bonds (distance) P-C4' energy: -81.816 flat angles C4'-P-C4' energy: -98.425 flat angles P-C4'-P energy: -56.381 tors. eta vs tors. theta energy: -142.521 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: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1736.228060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.228060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.028060 (E_RNA) where: Base-Base interactions energy: -1008.222 where: short stacking energy: -411.775 Base-Backbone interact. energy: 5.837 local terms energy: -429.642558 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -81.678 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -67.888 tors. eta vs tors. theta energy: -130.324 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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1711.129627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.129627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.729627 (E_RNA) where: Base-Base interactions energy: -983.390 where: short stacking energy: -382.497 Base-Backbone interact. energy: 4.978 local terms energy: -412.317481 where: bonds (distance) C4'-P energy: -74.771 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -50.698 tors. eta vs tors. theta energy: -139.742 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: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1568.744869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.744869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.344869 (E_RNA) where: Base-Base interactions energy: -850.154 where: short stacking energy: -334.411 Base-Backbone interact. energy: 0.209 local terms energy: -407.400547 where: bonds (distance) C4'-P energy: -75.582 bonds (distance) P-C4' energy: -78.672 flat angles C4'-P-C4' energy: -80.728 flat angles P-C4'-P energy: -55.092 tors. eta vs tors. theta energy: -117.327 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1521.473305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.473305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.273305 (E_RNA) where: Base-Base interactions energy: -845.219 where: short stacking energy: -331.887 Base-Backbone interact. energy: -1.806 local terms energy: -352.248877 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -71.735 flat angles C4'-P-C4' energy: -87.975 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -99.753 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1394.919279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.919279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.319279 (E_RNA) where: Base-Base interactions energy: -757.683 where: short stacking energy: -303.789 Base-Backbone interact. energy: 1.697 local terms energy: -338.332656 where: bonds (distance) C4'-P energy: -55.815 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -70.062 flat angles P-C4'-P energy: -55.007 tors. eta vs tors. theta energy: -86.693 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: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1969.879642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.879642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.879642 (E_RNA) where: Base-Base interactions energy: -1147.546 where: short stacking energy: -465.764 Base-Backbone interact. energy: -0.605 local terms energy: -497.728523 where: bonds (distance) C4'-P energy: -80.583 bonds (distance) P-C4' energy: -96.341 flat angles C4'-P-C4' energy: -100.023 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -152.649 Dist. restrs. and SS energy: -324.000 (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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1895.898599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.898599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.898599 (E_RNA) where: Base-Base interactions energy: -1092.111 where: short stacking energy: -445.795 Base-Backbone interact. energy: 0.428 local terms energy: -489.214805 where: bonds (distance) C4'-P energy: -91.093 bonds (distance) P-C4' energy: -87.376 flat angles C4'-P-C4' energy: -99.884 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -140.328 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1885.304329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.504329 (E_RNA) where: Base-Base interactions energy: -1086.459 where: short stacking energy: -450.985 Base-Backbone interact. energy: 1.719 local terms energy: -483.763942 where: bonds (distance) C4'-P energy: -83.856 bonds (distance) P-C4' energy: -88.931 flat angles C4'-P-C4' energy: -100.799 flat angles P-C4'-P energy: -65.643 tors. eta vs tors. theta energy: -144.535 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1870.354881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.354881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.554881 (E_RNA) where: Base-Base interactions energy: -1082.965 where: short stacking energy: -437.314 Base-Backbone interact. energy: -4.735 local terms energy: -474.855218 where: bonds (distance) C4'-P energy: -82.950 bonds (distance) P-C4' energy: -87.487 flat angles C4'-P-C4' energy: -90.077 flat angles P-C4'-P energy: -67.292 tors. eta vs tors. theta energy: -147.048 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1797.247548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.247548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.247548 (E_RNA) where: Base-Base interactions energy: -1020.224 where: short stacking energy: -411.968 Base-Backbone interact. energy: -0.462 local terms energy: -452.561376 where: bonds (distance) C4'-P energy: -69.446 bonds (distance) P-C4' energy: -87.599 flat angles C4'-P-C4' energy: -92.440 flat angles P-C4'-P energy: -67.984 tors. eta vs tors. theta energy: -135.093 Dist. restrs. and SS energy: -324.000 (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: 251 Temperature: 1.150000 Total energy: -1722.399077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.399077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.799077 (E_RNA) where: Base-Base interactions energy: -967.238 where: short stacking energy: -375.029 Base-Backbone interact. energy: 2.304 local terms energy: -438.864563 where: bonds (distance) C4'-P energy: -77.914 bonds (distance) P-C4' energy: -80.435 flat angles C4'-P-C4' energy: -98.199 flat angles P-C4'-P energy: -60.181 tors. eta vs tors. theta energy: -122.135 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1726.503064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.503064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.703064 (E_RNA) where: Base-Base interactions energy: -974.700 where: short stacking energy: -381.131 Base-Backbone interact. energy: -1.321 local terms energy: -451.681666 where: bonds (distance) C4'-P energy: -84.209 bonds (distance) P-C4' energy: -88.592 flat angles C4'-P-C4' energy: -91.093 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -125.207 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: 251 Temperature: 1.250000 Total energy: -1560.510995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.510995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.110995 (E_RNA) where: Base-Base interactions energy: -854.627 where: short stacking energy: -343.199 Base-Backbone interact. energy: -0.521 local terms energy: -402.962899 where: bonds (distance) C4'-P energy: -81.674 bonds (distance) P-C4' energy: -74.154 flat angles C4'-P-C4' energy: -84.337 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -109.645 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1504.966483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.966483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.566483 (E_RNA) where: Base-Base interactions energy: -822.857 where: short stacking energy: -337.738 Base-Backbone interact. energy: 2.426 local terms energy: -373.136101 where: bonds (distance) C4'-P energy: -64.788 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -75.065 flat angles P-C4'-P energy: -58.985 tors. eta vs tors. theta energy: -102.368 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1423.307672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.307672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.307672 (E_RNA) where: Base-Base interactions energy: -786.138 where: short stacking energy: -301.901 Base-Backbone interact. energy: -1.953 local terms energy: -347.216424 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -86.596 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -108.830 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1957.034827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.034827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.634827 (E_RNA) where: Base-Base interactions energy: -1140.480 where: short stacking energy: -477.699 Base-Backbone interact. energy: -0.382 local terms energy: -495.772819 where: bonds (distance) C4'-P energy: -79.722 bonds (distance) P-C4' energy: -82.396 flat angles C4'-P-C4' energy: -104.457 flat angles P-C4'-P energy: -73.191 tors. eta vs tors. theta energy: -156.007 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: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1898.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.846754 (E_RNA) where: Base-Base interactions energy: -1114.863 where: short stacking energy: -450.002 Base-Backbone interact. energy: -1.605 local terms energy: -470.379429 where: bonds (distance) C4'-P energy: -81.089 bonds (distance) P-C4' energy: -80.671 flat angles C4'-P-C4' energy: -98.546 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -143.352 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1907.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.505280 (E_RNA) where: Base-Base interactions energy: -1091.055 where: short stacking energy: -424.587 Base-Backbone interact. energy: -1.344 local terms energy: -477.106019 where: bonds (distance) C4'-P energy: -89.149 bonds (distance) P-C4' energy: -78.757 flat angles C4'-P-C4' energy: -97.395 flat angles P-C4'-P energy: -69.620 tors. eta vs tors. theta energy: -142.185 Dist. restrs. and SS energy: -338.400 (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: 252 Temperature: 1.050000 Total energy: -1852.943439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.943439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.543439 (E_RNA) where: Base-Base interactions energy: -1037.410 where: short stacking energy: -432.827 Base-Backbone interact. energy: -2.336 local terms energy: -483.798174 where: bonds (distance) C4'-P energy: -80.618 bonds (distance) P-C4' energy: -96.712 flat angles C4'-P-C4' energy: -92.004 flat angles P-C4'-P energy: -70.777 tors. eta vs tors. theta energy: -143.687 Dist. restrs. and SS energy: -329.400 (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: 252 Temperature: 1.100000 Total energy: -1817.962037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.962037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.762037 (E_RNA) where: Base-Base interactions energy: -1045.160 where: short stacking energy: -430.837 Base-Backbone interact. energy: 1.620 local terms energy: -452.222381 where: bonds (distance) C4'-P energy: -81.576 bonds (distance) P-C4' energy: -82.437 flat angles C4'-P-C4' energy: -98.872 flat angles P-C4'-P energy: -46.911 tors. eta vs tors. theta energy: -142.428 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1719.231152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.231152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.431152 (E_RNA) where: Base-Base interactions energy: -957.560 where: short stacking energy: -376.727 Base-Backbone interact. energy: -1.735 local terms energy: -452.136531 where: bonds (distance) C4'-P energy: -74.608 bonds (distance) P-C4' energy: -83.974 flat angles C4'-P-C4' energy: -99.977 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -134.426 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1717.394806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.394806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.994806 (E_RNA) where: Base-Base interactions energy: -975.355 where: short stacking energy: -385.308 Base-Backbone interact. energy: 0.300 local terms energy: -421.939319 where: bonds (distance) C4'-P energy: -69.348 bonds (distance) P-C4' energy: -79.541 flat angles C4'-P-C4' energy: -89.746 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -137.161 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1532.956805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.956805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.356805 (E_RNA) where: Base-Base interactions energy: -852.667 where: short stacking energy: -343.811 Base-Backbone interact. energy: -1.590 local terms energy: -360.099133 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -76.177 flat angles P-C4'-P energy: -44.768 tors. eta vs tors. theta energy: -105.705 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1470.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.054378 (E_RNA) where: Base-Base interactions energy: -793.971 where: short stacking energy: -317.145 Base-Backbone interact. energy: 0.356 local terms energy: -379.439334 where: bonds (distance) C4'-P energy: -54.491 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -87.303 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -95.450 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1419.847078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.847078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.847078 (E_RNA) where: Base-Base interactions energy: -757.393 where: short stacking energy: -309.441 Base-Backbone interact. energy: -2.224 local terms energy: -363.230078 where: bonds (distance) C4'-P energy: -65.371 bonds (distance) P-C4' energy: -83.053 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -49.151 tors. eta vs tors. theta energy: -97.171 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1978.891163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.891163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.891163 (E_RNA) where: Base-Base interactions energy: -1163.305 where: short stacking energy: -480.436 Base-Backbone interact. energy: -1.305 local terms energy: -499.281341 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -95.443 flat angles C4'-P-C4' energy: -104.457 flat angles P-C4'-P energy: -63.452 tors. eta vs tors. theta energy: -153.676 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1917.722718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.722718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.122718 (E_RNA) where: Base-Base interactions energy: -1119.055 where: short stacking energy: -458.541 Base-Backbone interact. energy: 5.363 local terms energy: -485.430300 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -90.926 flat angles C4'-P-C4' energy: -106.985 flat angles P-C4'-P energy: -74.643 tors. eta vs tors. theta energy: -139.436 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1916.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.357704 (E_RNA) where: Base-Base interactions energy: -1126.490 where: short stacking energy: -443.050 Base-Backbone interact. energy: 0.890 local terms energy: -484.758073 where: bonds (distance) C4'-P energy: -86.854 bonds (distance) P-C4' energy: -82.670 flat angles C4'-P-C4' energy: -100.747 flat angles P-C4'-P energy: -69.079 tors. eta vs tors. theta energy: -145.409 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: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1822.524362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.524362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.524362 (E_RNA) where: Base-Base interactions energy: -1053.763 where: short stacking energy: -427.361 Base-Backbone interact. energy: -0.071 local terms energy: -453.690289 where: bonds (distance) C4'-P energy: -69.459 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -96.398 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -142.044 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: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1847.965463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.965463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.765463 (E_RNA) where: Base-Base interactions energy: -1077.574 where: short stacking energy: -460.284 Base-Backbone interact. energy: -1.802 local terms energy: -455.389198 where: bonds (distance) C4'-P energy: -69.132 bonds (distance) P-C4' energy: -88.268 flat angles C4'-P-C4' energy: -96.504 flat angles P-C4'-P energy: -58.312 tors. eta vs tors. theta energy: -143.173 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1724.579375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.379375 (E_RNA) where: Base-Base interactions energy: -1017.581 where: short stacking energy: -403.575 Base-Backbone interact. energy: 0.503 local terms energy: -403.300661 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -100.536 flat angles P-C4'-P energy: -67.434 tors. eta vs tors. theta energy: -117.349 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1717.829102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.829102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.229102 (E_RNA) where: Base-Base interactions energy: -1022.947 where: short stacking energy: -399.620 Base-Backbone interact. energy: 1.723 local terms energy: -387.005316 where: bonds (distance) C4'-P energy: -75.160 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -76.786 flat angles P-C4'-P energy: -58.531 tors. eta vs tors. theta energy: -119.635 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1556.530758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.530758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.330758 (E_RNA) where: Base-Base interactions energy: -832.274 where: short stacking energy: -339.655 Base-Backbone interact. energy: -1.966 local terms energy: -400.091152 where: bonds (distance) C4'-P energy: -67.106 bonds (distance) P-C4' energy: -74.085 flat angles C4'-P-C4' energy: -90.153 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -120.936 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1516.121521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.121521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.721521 (E_RNA) where: Base-Base interactions energy: -816.501 where: short stacking energy: -311.367 Base-Backbone interact. energy: -0.283 local terms energy: -396.937419 where: bonds (distance) C4'-P energy: -76.468 bonds (distance) P-C4' energy: -85.522 flat angles C4'-P-C4' energy: -74.376 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -107.202 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1457.223663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.223663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.423663 (E_RNA) where: Base-Base interactions energy: -820.304 where: short stacking energy: -330.916 Base-Backbone interact. energy: 7.298 local terms energy: -345.417966 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -66.285 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -107.525 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1974.918563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.918563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.518563 (E_RNA) where: Base-Base interactions energy: -1136.290 where: short stacking energy: -467.781 Base-Backbone interact. energy: -0.469 local terms energy: -508.760333 where: bonds (distance) C4'-P energy: -93.815 bonds (distance) P-C4' energy: -96.510 flat angles C4'-P-C4' energy: -101.808 flat angles P-C4'-P energy: -70.287 tors. eta vs tors. theta energy: -146.341 Dist. restrs. and SS energy: -329.400 (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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1921.796945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.796945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.796945 (E_RNA) where: Base-Base interactions energy: -1112.662 where: short stacking energy: -479.496 Base-Backbone interact. energy: 2.564 local terms energy: -487.698889 where: bonds (distance) C4'-P energy: -87.170 bonds (distance) P-C4' energy: -91.359 flat angles C4'-P-C4' energy: -104.217 flat angles P-C4'-P energy: -63.763 tors. eta vs tors. theta energy: -141.190 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1917.282159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.282159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.482159 (E_RNA) where: Base-Base interactions energy: -1086.833 where: short stacking energy: -454.633 Base-Backbone interact. energy: -2.428 local terms energy: -502.220789 where: bonds (distance) C4'-P energy: -99.019 bonds (distance) P-C4' energy: -79.318 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -151.292 Dist. restrs. and SS energy: -325.800 (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: 254 Temperature: 1.050000 Total energy: -1854.868856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.868856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.068856 (E_RNA) where: Base-Base interactions energy: -1054.112 where: short stacking energy: -427.093 Base-Backbone interact. energy: 1.452 local terms energy: -476.409154 where: bonds (distance) C4'-P energy: -67.353 bonds (distance) P-C4' energy: -89.509 flat angles C4'-P-C4' energy: -98.445 flat angles P-C4'-P energy: -67.416 tors. eta vs tors. theta energy: -153.685 Dist. restrs. and SS energy: -325.800 (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: 254 Temperature: 1.100000 Total energy: -1801.122499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.122499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.722499 (E_RNA) where: Base-Base interactions energy: -1033.488 where: short stacking energy: -421.496 Base-Backbone interact. energy: 0.465 local terms energy: -465.699113 where: bonds (distance) C4'-P energy: -83.883 bonds (distance) P-C4' energy: -76.286 flat angles C4'-P-C4' energy: -92.343 flat angles P-C4'-P energy: -65.908 tors. eta vs tors. theta energy: -147.279 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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1724.467583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.467583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.467583 (E_RNA) where: Base-Base interactions energy: -968.324 where: short stacking energy: -398.162 Base-Backbone interact. energy: 0.058 local terms energy: -441.201342 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -82.000 flat angles C4'-P-C4' energy: -98.004 flat angles P-C4'-P energy: -58.694 tors. eta vs tors. theta energy: -133.698 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1719.438446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.438446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.038446 (E_RNA) where: Base-Base interactions energy: -980.770 where: short stacking energy: -400.885 Base-Backbone interact. energy: -1.589 local terms energy: -416.679529 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -71.992 flat angles C4'-P-C4' energy: -89.282 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -127.911 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1507.492760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.492760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.892760 (E_RNA) where: Base-Base interactions energy: -832.786 where: short stacking energy: -313.790 Base-Backbone interact. energy: -0.025 local terms energy: -374.082512 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -68.097 flat angles C4'-P-C4' energy: -75.818 flat angles P-C4'-P energy: -54.575 tors. eta vs tors. theta energy: -99.348 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1485.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.357886 (E_RNA) where: Base-Base interactions energy: -822.821 where: short stacking energy: -323.838 Base-Backbone interact. energy: 1.172 local terms energy: -355.709089 where: bonds (distance) C4'-P energy: -67.796 bonds (distance) P-C4' energy: -72.922 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -102.921 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1477.234658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.234658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.634658 (E_RNA) where: Base-Base interactions energy: -811.367 where: short stacking energy: -301.502 Base-Backbone interact. energy: 1.043 local terms energy: -366.310367 where: bonds (distance) C4'-P energy: -72.186 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -82.162 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -87.326 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1973.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.449552 (E_RNA) where: Base-Base interactions energy: -1139.586 where: short stacking energy: -461.855 Base-Backbone interact. energy: -2.225 local terms energy: -503.638400 where: bonds (distance) C4'-P energy: -99.156 bonds (distance) P-C4' energy: -88.606 flat angles C4'-P-C4' energy: -100.817 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -143.836 Dist. restrs. and SS energy: -327.600 (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: 255 Temperature: 0.950000 Total energy: -1929.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.358477 (E_RNA) where: Base-Base interactions energy: -1118.468 where: short stacking energy: -461.676 Base-Backbone interact. energy: -0.297 local terms energy: -488.593706 where: bonds (distance) C4'-P energy: -82.117 bonds (distance) P-C4' energy: -85.862 flat angles C4'-P-C4' energy: -105.096 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -148.189 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1919.010391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.010391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.610391 (E_RNA) where: Base-Base interactions energy: -1088.091 where: short stacking energy: -451.948 Base-Backbone interact. energy: -3.389 local terms energy: -498.130617 where: bonds (distance) C4'-P energy: -84.179 bonds (distance) P-C4' energy: -89.217 flat angles C4'-P-C4' energy: -104.075 flat angles P-C4'-P energy: -65.390 tors. eta vs tors. theta energy: -155.269 Dist. restrs. and SS energy: -329.400 (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: 255 Temperature: 1.050000 Total energy: -1841.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.145578 (E_RNA) where: Base-Base interactions energy: -1066.896 where: short stacking energy: -459.382 Base-Backbone interact. energy: -0.773 local terms energy: -464.476814 where: bonds (distance) C4'-P energy: -78.777 bonds (distance) P-C4' energy: -89.264 flat angles C4'-P-C4' energy: -96.614 flat angles P-C4'-P energy: -65.028 tors. eta vs tors. theta energy: -134.794 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1794.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.615859 (E_RNA) where: Base-Base interactions energy: -1022.137 where: short stacking energy: -411.466 Base-Backbone interact. energy: 0.156 local terms energy: -450.635039 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -71.225 flat angles C4'-P-C4' energy: -92.720 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -147.632 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1720.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.975516 (E_RNA) where: Base-Base interactions energy: -973.272 where: short stacking energy: -392.560 Base-Backbone interact. energy: -0.138 local terms energy: -437.565381 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -76.080 flat angles C4'-P-C4' energy: -95.580 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -130.994 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1663.417201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.417201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.617201 (E_RNA) where: Base-Base interactions energy: -932.098 where: short stacking energy: -363.308 Base-Backbone interact. energy: -0.126 local terms energy: -414.393296 where: bonds (distance) C4'-P energy: -75.027 bonds (distance) P-C4' energy: -67.081 flat angles C4'-P-C4' energy: -87.000 flat angles P-C4'-P energy: -60.974 tors. eta vs tors. theta energy: -124.312 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1530.179145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.179145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.579145 (E_RNA) where: Base-Base interactions energy: -837.020 where: short stacking energy: -332.661 Base-Backbone interact. energy: 0.615 local terms energy: -393.173327 where: bonds (distance) C4'-P energy: -73.417 bonds (distance) P-C4' energy: -87.959 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -103.144 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1470.559935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.559935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.959935 (E_RNA) where: Base-Base interactions energy: -787.885 where: short stacking energy: -317.207 Base-Backbone interact. energy: -1.492 local terms energy: -380.582758 where: bonds (distance) C4'-P energy: -59.821 bonds (distance) P-C4' energy: -85.590 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -54.064 tors. eta vs tors. theta energy: -97.647 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: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1440.410713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.410713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.210713 (E_RNA) where: Base-Base interactions energy: -785.746 where: short stacking energy: -308.418 Base-Backbone interact. energy: 0.651 local terms energy: -369.116041 where: bonds (distance) C4'-P energy: -69.686 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -105.379 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1954.206618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.206618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.206618 (E_RNA) where: Base-Base interactions energy: -1130.932 where: short stacking energy: -462.572 Base-Backbone interact. energy: -0.341 local terms energy: -507.933163 where: bonds (distance) C4'-P energy: -84.461 bonds (distance) P-C4' energy: -90.136 flat angles C4'-P-C4' energy: -102.050 flat angles P-C4'-P energy: -78.000 tors. eta vs tors. theta energy: -153.285 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1887.013101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.013101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.613101 (E_RNA) where: Base-Base interactions energy: -1093.561 where: short stacking energy: -448.301 Base-Backbone interact. energy: -1.896 local terms energy: -480.155240 where: bonds (distance) C4'-P energy: -87.276 bonds (distance) P-C4' energy: -95.265 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -67.791 tors. eta vs tors. theta energy: -137.366 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1898.047725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.047725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.847725 (E_RNA) where: Base-Base interactions energy: -1073.727 where: short stacking energy: -436.402 Base-Backbone interact. energy: 1.166 local terms energy: -503.286677 where: bonds (distance) C4'-P energy: -88.803 bonds (distance) P-C4' energy: -95.128 flat angles C4'-P-C4' energy: -105.208 flat angles P-C4'-P energy: -59.057 tors. eta vs tors. theta energy: -155.091 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: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1871.068946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.068946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.268946 (E_RNA) where: Base-Base interactions energy: -1077.625 where: short stacking energy: -440.739 Base-Backbone interact. energy: -1.013 local terms energy: -475.630763 where: bonds (distance) C4'-P energy: -83.708 bonds (distance) P-C4' energy: -76.826 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -71.656 tors. eta vs tors. theta energy: -146.651 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: 256 Temperature: 1.100000 Total energy: -1789.082727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.082727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.082727 (E_RNA) where: Base-Base interactions energy: -1031.708 where: short stacking energy: -421.078 Base-Backbone interact. energy: 1.087 local terms energy: -443.462113 where: bonds (distance) C4'-P energy: -77.426 bonds (distance) P-C4' energy: -77.874 flat angles C4'-P-C4' energy: -89.130 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -144.599 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1716.748388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.748388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.148388 (E_RNA) where: Base-Base interactions energy: -986.481 where: short stacking energy: -387.523 Base-Backbone interact. energy: -3.582 local terms energy: -426.085440 where: bonds (distance) C4'-P energy: -76.314 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -92.911 flat angles P-C4'-P energy: -55.607 tors. eta vs tors. theta energy: -125.095 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1617.292577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.292577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.492577 (E_RNA) where: Base-Base interactions energy: -946.461 where: short stacking energy: -377.433 Base-Backbone interact. energy: -0.055 local terms energy: -380.975921 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -84.682 flat angles C4'-P-C4' energy: -76.189 flat angles P-C4'-P energy: -51.012 tors. eta vs tors. theta energy: -120.364 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: 256 Temperature: 1.250000 Total energy: -1541.307742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.307742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.707742 (E_RNA) where: Base-Base interactions energy: -825.823 where: short stacking energy: -346.676 Base-Backbone interact. energy: -3.388 local terms energy: -402.495754 where: bonds (distance) C4'-P energy: -76.487 bonds (distance) P-C4' energy: -81.983 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -49.770 tors. eta vs tors. theta energy: -110.960 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1512.732803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.732803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.932803 (E_RNA) where: Base-Base interactions energy: -802.888 where: short stacking energy: -329.207 Base-Backbone interact. energy: -0.762 local terms energy: -410.282231 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -78.388 flat angles C4'-P-C4' energy: -89.110 flat angles P-C4'-P energy: -46.203 tors. eta vs tors. theta energy: -113.672 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1450.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.950619 (E_RNA) where: Base-Base interactions energy: -799.055 where: short stacking energy: -322.351 Base-Backbone interact. energy: -0.937 local terms energy: -362.958651 where: bonds (distance) C4'-P energy: -69.895 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -109.369 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: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1944.551460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.551460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.351460 (E_RNA) where: Base-Base interactions energy: -1134.610 where: short stacking energy: -453.732 Base-Backbone interact. energy: -0.845 local terms energy: -495.896591 where: bonds (distance) C4'-P energy: -85.718 bonds (distance) P-C4' energy: -93.208 flat angles C4'-P-C4' energy: -101.929 flat angles P-C4'-P energy: -64.464 tors. eta vs tors. theta energy: -150.577 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: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1949.179616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.179616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.379616 (E_RNA) where: Base-Base interactions energy: -1119.758 where: short stacking energy: -474.440 Base-Backbone interact. energy: -3.584 local terms energy: -509.037873 where: bonds (distance) C4'-P energy: -75.803 bonds (distance) P-C4' energy: -92.399 flat angles C4'-P-C4' energy: -112.948 flat angles P-C4'-P energy: -73.601 tors. eta vs tors. theta energy: -154.288 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1886.030678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.030678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.830678 (E_RNA) where: Base-Base interactions energy: -1099.736 where: short stacking energy: -446.013 Base-Backbone interact. energy: -0.379 local terms energy: -463.716000 where: bonds (distance) C4'-P energy: -80.654 bonds (distance) P-C4' energy: -87.913 flat angles C4'-P-C4' energy: -88.505 flat angles P-C4'-P energy: -63.857 tors. eta vs tors. theta energy: -142.786 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1827.267756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.267756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.467756 (E_RNA) where: Base-Base interactions energy: -1018.906 where: short stacking energy: -436.316 Base-Backbone interact. energy: -0.915 local terms energy: -481.646763 where: bonds (distance) C4'-P energy: -92.879 bonds (distance) P-C4' energy: -79.454 flat angles C4'-P-C4' energy: -94.818 flat angles P-C4'-P energy: -70.740 tors. eta vs tors. theta energy: -143.756 Dist. restrs. and SS energy: -325.800 (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: 257 Temperature: 1.100000 Total energy: -1789.015433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.215433 (E_RNA) where: Base-Base interactions energy: -1012.144 where: short stacking energy: -437.658 Base-Backbone interact. energy: -2.867 local terms energy: -466.204925 where: bonds (distance) C4'-P energy: -90.186 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -99.458 flat angles P-C4'-P energy: -61.059 tors. eta vs tors. theta energy: -150.913 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: 257 Temperature: 1.150000 Total energy: -1698.744486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.744486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.744486 (E_RNA) where: Base-Base interactions energy: -962.043 where: short stacking energy: -374.172 Base-Backbone interact. energy: 0.768 local terms energy: -440.469261 where: bonds (distance) C4'-P energy: -81.951 bonds (distance) P-C4' energy: -84.909 flat angles C4'-P-C4' energy: -91.850 flat angles P-C4'-P energy: -57.089 tors. eta vs tors. theta energy: -124.670 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: 257 Temperature: 1.200000 Total energy: -1635.281449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.281449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.081449 (E_RNA) where: Base-Base interactions energy: -917.743 where: short stacking energy: -366.150 Base-Backbone interact. energy: 1.833 local terms energy: -406.171159 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -90.872 flat angles P-C4'-P energy: -60.873 tors. eta vs tors. theta energy: -119.825 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: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1565.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.668378 (E_RNA) where: Base-Base interactions energy: -854.388 where: short stacking energy: -331.381 Base-Backbone interact. energy: -1.356 local terms energy: -405.924319 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -81.855 flat angles C4'-P-C4' energy: -86.148 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -110.338 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: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1500.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.378102 (E_RNA) where: Base-Base interactions energy: -828.362 where: short stacking energy: -318.144 Base-Backbone interact. energy: 1.053 local terms energy: -362.069106 where: bonds (distance) C4'-P energy: -65.932 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -89.306 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -108.492 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1455.842639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.842639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.242639 (E_RNA) where: Base-Base interactions energy: -807.655 where: short stacking energy: -330.210 Base-Backbone interact. energy: 2.515 local terms energy: -377.102127 where: bonds (distance) C4'-P energy: -77.706 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -97.791 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: 258 Temperature: 0.900000 Total energy: -1960.545404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.545404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.145404 (E_RNA) where: Base-Base interactions energy: -1138.387 where: short stacking energy: -471.869 Base-Backbone interact. energy: -1.913 local terms energy: -481.845752 where: bonds (distance) C4'-P energy: -86.764 bonds (distance) P-C4' energy: -82.062 flat angles C4'-P-C4' energy: -100.975 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -155.089 Dist. restrs. and SS energy: -338.400 (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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1936.275414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.275414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.875414 (E_RNA) where: Base-Base interactions energy: -1105.166 where: short stacking energy: -470.792 Base-Backbone interact. energy: -0.146 local terms energy: -510.563492 where: bonds (distance) C4'-P energy: -96.156 bonds (distance) P-C4' energy: -90.396 flat angles C4'-P-C4' energy: -98.410 flat angles P-C4'-P energy: -74.520 tors. eta vs tors. theta energy: -151.082 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1876.214565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.214565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.614565 (E_RNA) where: Base-Base interactions energy: -1067.255 where: short stacking energy: -441.061 Base-Backbone interact. energy: 0.043 local terms energy: -481.403180 where: bonds (distance) C4'-P energy: -87.099 bonds (distance) P-C4' energy: -83.026 flat angles C4'-P-C4' energy: -101.374 flat angles P-C4'-P energy: -65.023 tors. eta vs tors. theta energy: -144.880 Dist. restrs. and SS energy: -327.600 (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: 258 Temperature: 1.050000 Total energy: -1836.236140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.236140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.236140 (E_RNA) where: Base-Base interactions energy: -1048.082 where: short stacking energy: -440.306 Base-Backbone interact. energy: -0.819 local terms energy: -472.335123 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -86.839 flat angles C4'-P-C4' energy: -93.138 flat angles P-C4'-P energy: -64.544 tors. eta vs tors. theta energy: -151.207 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1785.210099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.210099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.810099 (E_RNA) where: Base-Base interactions energy: -1021.783 where: short stacking energy: -436.300 Base-Backbone interact. energy: -1.958 local terms energy: -441.068507 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -77.884 flat angles C4'-P-C4' energy: -90.386 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -145.235 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: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1710.453348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.453348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.653348 (E_RNA) where: Base-Base interactions energy: -991.212 where: short stacking energy: -394.371 Base-Backbone interact. energy: 1.851 local terms energy: -422.292453 where: bonds (distance) C4'-P energy: -69.539 bonds (distance) P-C4' energy: -89.339 flat angles C4'-P-C4' energy: -75.091 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -128.886 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1709.050360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.050360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.250360 (E_RNA) where: Base-Base interactions energy: -956.738 where: short stacking energy: -369.205 Base-Backbone interact. energy: 0.378 local terms energy: -435.889779 where: bonds (distance) C4'-P energy: -80.448 bonds (distance) P-C4' energy: -85.312 flat angles C4'-P-C4' energy: -96.072 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -120.697 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1566.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.268051 (E_RNA) where: Base-Base interactions energy: -890.751 where: short stacking energy: -371.221 Base-Backbone interact. energy: -0.451 local terms energy: -378.066326 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -74.586 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -119.382 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1476.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.409186 (E_RNA) where: Base-Base interactions energy: -850.389 where: short stacking energy: -342.202 Base-Backbone interact. energy: -1.184 local terms energy: -334.836271 where: bonds (distance) C4'-P energy: -55.422 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -74.126 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -97.147 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1446.492228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.492228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.492228 (E_RNA) where: Base-Base interactions energy: -788.874 where: short stacking energy: -309.225 Base-Backbone interact. energy: -0.683 local terms energy: -368.935805 where: bonds (distance) C4'-P energy: -75.245 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -85.699 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -100.488 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1958.313732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.313732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.113732 (E_RNA) where: Base-Base interactions energy: -1132.537 where: short stacking energy: -472.213 Base-Backbone interact. energy: -1.196 local terms energy: -511.381051 where: bonds (distance) C4'-P energy: -80.669 bonds (distance) P-C4' energy: -94.171 flat angles C4'-P-C4' energy: -101.974 flat angles P-C4'-P energy: -82.796 tors. eta vs tors. theta energy: -151.771 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1943.391562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.391562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.791562 (E_RNA) where: Base-Base interactions energy: -1117.461 where: short stacking energy: -460.957 Base-Backbone interact. energy: 4.732 local terms energy: -503.062745 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -89.477 flat angles C4'-P-C4' energy: -104.818 flat angles P-C4'-P energy: -75.410 tors. eta vs tors. theta energy: -155.758 Dist. restrs. and SS energy: -327.600 (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: 259 Temperature: 1.000000 Total energy: -1876.075757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.075757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.475757 (E_RNA) where: Base-Base interactions energy: -1089.974 where: short stacking energy: -452.799 Base-Backbone interact. energy: 3.020 local terms energy: -461.521109 where: bonds (distance) C4'-P energy: -75.381 bonds (distance) P-C4' energy: -80.970 flat angles C4'-P-C4' energy: -96.679 flat angles P-C4'-P energy: -68.145 tors. eta vs tors. theta energy: -140.346 Dist. restrs. and SS energy: -327.600 (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: 259 Temperature: 1.050000 Total energy: -1853.838534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.838534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.638534 (E_RNA) where: Base-Base interactions energy: -1060.264 where: short stacking energy: -428.201 Base-Backbone interact. energy: 0.110 local terms energy: -489.485082 where: bonds (distance) C4'-P energy: -77.040 bonds (distance) P-C4' energy: -89.721 flat angles C4'-P-C4' energy: -102.371 flat angles P-C4'-P energy: -64.010 tors. eta vs tors. theta energy: -156.342 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: 259 Temperature: 1.100000 Total energy: -1833.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.979605 (E_RNA) where: Base-Base interactions energy: -1055.834 where: short stacking energy: -436.983 Base-Backbone interact. energy: -2.325 local terms energy: -463.821107 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -74.405 flat angles C4'-P-C4' energy: -99.583 flat angles P-C4'-P energy: -67.579 tors. eta vs tors. theta energy: -145.332 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1744.076720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.076720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.676720 (E_RNA) where: Base-Base interactions energy: -977.626 where: short stacking energy: -395.861 Base-Backbone interact. energy: -1.133 local terms energy: -453.917811 where: bonds (distance) C4'-P energy: -91.168 bonds (distance) P-C4' energy: -78.756 flat angles C4'-P-C4' energy: -107.172 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -122.339 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: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1661.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.474558 (E_RNA) where: Base-Base interactions energy: -929.225 where: short stacking energy: -387.448 Base-Backbone interact. energy: 1.094 local terms energy: -416.343495 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -74.869 flat angles C4'-P-C4' energy: -85.673 flat angles P-C4'-P energy: -71.148 tors. eta vs tors. theta energy: -122.357 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1547.771330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.771330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.971330 (E_RNA) where: Base-Base interactions energy: -869.601 where: short stacking energy: -349.518 Base-Backbone interact. energy: -3.457 local terms energy: -384.912375 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -62.913 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -60.587 tors. eta vs tors. theta energy: -102.904 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1495.513648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.513648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.913648 (E_RNA) where: Base-Base interactions energy: -852.568 where: short stacking energy: -344.822 Base-Backbone interact. energy: 8.434 local terms energy: -350.779332 where: bonds (distance) C4'-P energy: -81.967 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -73.633 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -97.050 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: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1405.269112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.269112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.669112 (E_RNA) where: Base-Base interactions energy: -756.257 where: short stacking energy: -298.308 Base-Backbone interact. energy: -0.348 local terms energy: -366.063783 where: bonds (distance) C4'-P energy: -67.160 bonds (distance) P-C4' energy: -78.705 flat angles C4'-P-C4' energy: -74.648 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -100.260 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1943.653322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.653322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.253322 (E_RNA) where: Base-Base interactions energy: -1119.304 where: short stacking energy: -466.186 Base-Backbone interact. energy: -1.553 local terms energy: -502.396397 where: bonds (distance) C4'-P energy: -80.057 bonds (distance) P-C4' energy: -90.453 flat angles C4'-P-C4' energy: -107.944 flat angles P-C4'-P energy: -76.894 tors. eta vs tors. theta energy: -147.049 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: 260 Temperature: 0.950000 Total energy: -1950.372846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.372846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.172846 (E_RNA) where: Base-Base interactions energy: -1109.744 where: short stacking energy: -465.152 Base-Backbone interact. energy: -1.156 local terms energy: -499.272521 where: bonds (distance) C4'-P energy: -88.265 bonds (distance) P-C4' energy: -88.820 flat angles C4'-P-C4' energy: -104.327 flat angles P-C4'-P energy: -72.063 tors. eta vs tors. theta energy: -145.798 Dist. restrs. and SS energy: -340.200 (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: 260 Temperature: 1.000000 Total energy: -1896.962150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.962150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.562150 (E_RNA) where: Base-Base interactions energy: -1102.852 where: short stacking energy: -440.641 Base-Backbone interact. energy: -0.396 local terms energy: -482.313236 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -77.355 flat angles C4'-P-C4' energy: -105.589 flat angles P-C4'-P energy: -64.584 tors. eta vs tors. theta energy: -137.750 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1853.687603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.687603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.487603 (E_RNA) where: Base-Base interactions energy: -1049.861 where: short stacking energy: -434.500 Base-Backbone interact. energy: -0.617 local terms energy: -481.010402 where: bonds (distance) C4'-P energy: -99.509 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -93.153 flat angles P-C4'-P energy: -61.307 tors. eta vs tors. theta energy: -147.650 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1807.020549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.020549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.820549 (E_RNA) where: Base-Base interactions energy: -1016.911 where: short stacking energy: -405.754 Base-Backbone interact. energy: -0.417 local terms energy: -467.492953 where: bonds (distance) C4'-P energy: -83.982 bonds (distance) P-C4' energy: -78.427 flat angles C4'-P-C4' energy: -90.804 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -143.509 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1701.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.492060 (E_RNA) where: Base-Base interactions energy: -968.944 where: short stacking energy: -382.923 Base-Backbone interact. energy: 1.829 local terms energy: -433.376910 where: bonds (distance) C4'-P energy: -76.043 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -95.117 flat angles P-C4'-P energy: -66.615 tors. eta vs tors. theta energy: -127.151 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1662.121714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.121714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.921714 (E_RNA) where: Base-Base interactions energy: -944.257 where: short stacking energy: -374.766 Base-Backbone interact. energy: -0.622 local terms energy: -413.042081 where: bonds (distance) C4'-P energy: -78.043 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -90.694 flat angles P-C4'-P energy: -54.146 tors. eta vs tors. theta energy: -118.504 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: 260 Temperature: 1.250000 Total energy: -1547.217883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.217883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.817883 (E_RNA) where: Base-Base interactions energy: -864.395 where: short stacking energy: -355.209 Base-Backbone interact. energy: -1.288 local terms energy: -388.135565 where: bonds (distance) C4'-P energy: -72.221 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -69.722 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -105.249 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1534.345793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.345793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.945793 (E_RNA) where: Base-Base interactions energy: -860.252 where: short stacking energy: -329.913 Base-Backbone interact. energy: -1.588 local terms energy: -379.106032 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -81.408 flat angles P-C4'-P energy: -54.169 tors. eta vs tors. theta energy: -101.729 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1390.935009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.935009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.735009 (E_RNA) where: Base-Base interactions energy: -757.034 where: short stacking energy: -305.613 Base-Backbone interact. energy: -0.789 local terms energy: -346.912455 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -71.018 flat angles C4'-P-C4' energy: -81.518 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -92.763 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1950.344094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.344094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.344094 (E_RNA) where: Base-Base interactions energy: -1110.579 where: short stacking energy: -467.884 Base-Backbone interact. energy: 0.252 local terms energy: -516.016843 where: bonds (distance) C4'-P energy: -96.720 bonds (distance) P-C4' energy: -94.558 flat angles C4'-P-C4' energy: -110.455 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -146.199 Dist. restrs. and SS energy: -324.000 (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: 261 Temperature: 0.950000 Total energy: -1930.370873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.370873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.970873 (E_RNA) where: Base-Base interactions energy: -1118.153 where: short stacking energy: -461.764 Base-Backbone interact. energy: -1.288 local terms energy: -481.529445 where: bonds (distance) C4'-P energy: -92.158 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -98.817 flat angles P-C4'-P energy: -64.351 tors. eta vs tors. theta energy: -144.931 Dist. restrs. and SS energy: -329.400 (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: 261 Temperature: 1.000000 Total energy: -1866.630047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.630047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.030047 (E_RNA) where: Base-Base interactions energy: -1060.327 where: short stacking energy: -433.704 Base-Backbone interact. energy: -1.864 local terms energy: -476.839320 where: bonds (distance) C4'-P energy: -75.361 bonds (distance) P-C4' energy: -88.984 flat angles C4'-P-C4' energy: -104.610 flat angles P-C4'-P energy: -64.873 tors. eta vs tors. theta energy: -143.012 Dist. restrs. and SS energy: -327.600 (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: 261 Temperature: 1.050000 Total energy: -1851.548381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.548381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.548381 (E_RNA) where: Base-Base interactions energy: -1062.149 where: short stacking energy: -439.759 Base-Backbone interact. energy: -0.128 local terms energy: -465.271471 where: bonds (distance) C4'-P energy: -75.205 bonds (distance) P-C4' energy: -83.685 flat angles C4'-P-C4' energy: -99.075 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -155.235 Dist. restrs. and SS energy: -324.000 (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: 261 Temperature: 1.100000 Total energy: -1791.718407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.718407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.118407 (E_RNA) where: Base-Base interactions energy: -1029.155 where: short stacking energy: -415.649 Base-Backbone interact. energy: -0.165 local terms energy: -443.797984 where: bonds (distance) C4'-P energy: -72.038 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -95.226 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -131.074 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: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1671.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.141689 (E_RNA) where: Base-Base interactions energy: -948.721 where: short stacking energy: -378.388 Base-Backbone interact. energy: 1.307 local terms energy: -432.727774 where: bonds (distance) C4'-P energy: -84.561 bonds (distance) P-C4' energy: -82.007 flat angles C4'-P-C4' energy: -85.076 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -115.367 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1668.949276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.949276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.149276 (E_RNA) where: Base-Base interactions energy: -957.394 where: short stacking energy: -372.338 Base-Backbone interact. energy: -1.217 local terms energy: -411.538003 where: bonds (distance) C4'-P energy: -81.373 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -87.205 flat angles P-C4'-P energy: -52.773 tors. eta vs tors. theta energy: -124.120 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: 261 Temperature: 1.250000 Total energy: -1549.919715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.919715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.519715 (E_RNA) where: Base-Base interactions energy: -861.372 where: short stacking energy: -334.599 Base-Backbone interact. energy: -0.910 local terms energy: -394.238129 where: bonds (distance) C4'-P energy: -84.058 bonds (distance) P-C4' energy: -78.934 flat angles C4'-P-C4' energy: -69.799 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -108.719 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: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1552.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.107016 (E_RNA) where: Base-Base interactions energy: -867.845 where: short stacking energy: -344.984 Base-Backbone interact. energy: -1.059 local terms energy: -388.203217 where: bonds (distance) C4'-P energy: -67.845 bonds (distance) P-C4' energy: -73.869 flat angles C4'-P-C4' energy: -89.656 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -103.828 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1440.388727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.388727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.988727 (E_RNA) where: Base-Base interactions energy: -770.361 where: short stacking energy: -298.068 Base-Backbone interact. energy: -0.571 local terms energy: -367.056110 where: bonds (distance) C4'-P energy: -65.829 bonds (distance) P-C4' energy: -68.804 flat angles C4'-P-C4' energy: -88.557 flat angles P-C4'-P energy: -59.519 tors. eta vs tors. theta energy: -84.347 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1938.352698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.352698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.352698 (E_RNA) where: Base-Base interactions energy: -1109.011 where: short stacking energy: -458.661 Base-Backbone interact. energy: 0.911 local terms energy: -515.252084 where: bonds (distance) C4'-P energy: -91.331 bonds (distance) P-C4' energy: -100.802 flat angles C4'-P-C4' energy: -102.574 flat angles P-C4'-P energy: -79.325 tors. eta vs tors. theta energy: -141.219 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: 262 Temperature: 0.950000 Total energy: -1923.017983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.017983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.617983 (E_RNA) where: Base-Base interactions energy: -1127.544 where: short stacking energy: -467.526 Base-Backbone interact. energy: 0.101 local terms energy: -475.174626 where: bonds (distance) C4'-P energy: -78.976 bonds (distance) P-C4' energy: -77.556 flat angles C4'-P-C4' energy: -103.392 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -143.462 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: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1874.225916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.225916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.025916 (E_RNA) where: Base-Base interactions energy: -1095.353 where: short stacking energy: -469.808 Base-Backbone interact. energy: 3.305 local terms energy: -459.977716 where: bonds (distance) C4'-P energy: -62.859 bonds (distance) P-C4' energy: -79.761 flat angles C4'-P-C4' energy: -94.669 flat angles P-C4'-P energy: -73.520 tors. eta vs tors. theta energy: -149.168 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1834.478796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.478796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.278796 (E_RNA) where: Base-Base interactions energy: -1060.505 where: short stacking energy: -412.169 Base-Backbone interact. energy: -0.693 local terms energy: -469.081744 where: bonds (distance) C4'-P energy: -89.390 bonds (distance) P-C4' energy: -73.352 flat angles C4'-P-C4' energy: -96.991 flat angles P-C4'-P energy: -62.929 tors. eta vs tors. theta energy: -146.419 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: 262 Temperature: 1.100000 Total energy: -1789.993670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.993670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.193670 (E_RNA) where: Base-Base interactions energy: -1034.313 where: short stacking energy: -413.540 Base-Backbone interact. energy: 4.427 local terms energy: -434.306916 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -74.579 flat angles C4'-P-C4' energy: -92.795 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -130.558 Dist. restrs. and SS energy: -325.800 (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: 262 Temperature: 1.150000 Total energy: -1647.658139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.658139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.258139 (E_RNA) where: Base-Base interactions energy: -949.813 where: short stacking energy: -371.919 Base-Backbone interact. energy: 1.503 local terms energy: -414.947549 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -92.994 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -116.505 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: 262 Temperature: 1.200000 Total energy: -1670.831519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.831519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.631519 (E_RNA) where: Base-Base interactions energy: -954.612 where: short stacking energy: -370.032 Base-Backbone interact. energy: 1.877 local terms energy: -422.895644 where: bonds (distance) C4'-P energy: -79.136 bonds (distance) P-C4' energy: -70.113 flat angles C4'-P-C4' energy: -93.985 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -116.127 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1569.473262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.473262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.473262 (E_RNA) where: Base-Base interactions energy: -869.932 where: short stacking energy: -346.636 Base-Backbone interact. energy: -4.101 local terms energy: -398.440651 where: bonds (distance) C4'-P energy: -73.254 bonds (distance) P-C4' energy: -88.435 flat angles C4'-P-C4' energy: -88.349 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -107.768 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1531.264900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.264900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.464900 (E_RNA) where: Base-Base interactions energy: -861.193 where: short stacking energy: -326.966 Base-Backbone interact. energy: -0.404 local terms energy: -361.868422 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -75.119 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -109.392 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1413.717573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.717573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.117573 (E_RNA) where: Base-Base interactions energy: -792.410 where: short stacking energy: -303.887 Base-Backbone interact. energy: 1.725 local terms energy: -340.432042 where: bonds (distance) C4'-P energy: -67.231 bonds (distance) P-C4' energy: -70.276 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -51.863 tors. eta vs tors. theta energy: -89.612 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1964.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.237789 (E_RNA) where: Base-Base interactions energy: -1121.464 where: short stacking energy: -477.270 Base-Backbone interact. energy: -1.582 local terms energy: -523.191069 where: bonds (distance) C4'-P energy: -88.786 bonds (distance) P-C4' energy: -102.419 flat angles C4'-P-C4' energy: -116.444 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -150.323 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: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1900.344706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.344706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.944706 (E_RNA) where: Base-Base interactions energy: -1104.996 where: short stacking energy: -445.301 Base-Backbone interact. energy: -2.121 local terms energy: -472.828129 where: bonds (distance) C4'-P energy: -89.567 bonds (distance) P-C4' energy: -76.507 flat angles C4'-P-C4' energy: -103.462 flat angles P-C4'-P energy: -62.424 tors. eta vs tors. theta energy: -140.868 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1895.064335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.064335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.064335 (E_RNA) where: Base-Base interactions energy: -1107.015 where: short stacking energy: -447.406 Base-Backbone interact. energy: 0.258 local terms energy: -473.307576 where: bonds (distance) C4'-P energy: -76.043 bonds (distance) P-C4' energy: -94.424 flat angles C4'-P-C4' energy: -94.590 flat angles P-C4'-P energy: -63.450 tors. eta vs tors. theta energy: -144.800 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1830.680664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.680664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.080664 (E_RNA) where: Base-Base interactions energy: -1028.708 where: short stacking energy: -426.519 Base-Backbone interact. energy: -0.603 local terms energy: -482.769875 where: bonds (distance) C4'-P energy: -86.610 bonds (distance) P-C4' energy: -88.388 flat angles C4'-P-C4' energy: -99.276 flat angles P-C4'-P energy: -65.429 tors. eta vs tors. theta energy: -143.068 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1765.775510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.775510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.975510 (E_RNA) where: Base-Base interactions energy: -1030.586 where: short stacking energy: -411.941 Base-Backbone interact. energy: -0.152 local terms energy: -427.237579 where: bonds (distance) C4'-P energy: -76.093 bonds (distance) P-C4' energy: -63.661 flat angles C4'-P-C4' energy: -94.332 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -133.547 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: 263 Temperature: 1.150000 Total energy: -1723.033719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.033719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.033719 (E_RNA) where: Base-Base interactions energy: -980.568 where: short stacking energy: -385.077 Base-Backbone interact. energy: 2.213 local terms energy: -438.678726 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -84.638 flat angles C4'-P-C4' energy: -90.926 flat angles P-C4'-P energy: -57.369 tors. eta vs tors. theta energy: -128.809 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1650.296250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.296250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.696250 (E_RNA) where: Base-Base interactions energy: -918.958 where: short stacking energy: -370.269 Base-Backbone interact. energy: 2.178 local terms energy: -423.916340 where: bonds (distance) C4'-P energy: -83.301 bonds (distance) P-C4' energy: -71.850 flat angles C4'-P-C4' energy: -95.172 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -121.940 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1583.767538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.767538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.367538 (E_RNA) where: Base-Base interactions energy: -897.649 where: short stacking energy: -348.414 Base-Backbone interact. energy: -1.795 local terms energy: -399.924129 where: bonds (distance) C4'-P energy: -76.568 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -87.663 flat angles P-C4'-P energy: -61.207 tors. eta vs tors. theta energy: -103.407 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1518.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.972447 (E_RNA) where: Base-Base interactions energy: -833.679 where: short stacking energy: -303.443 Base-Backbone interact. energy: -0.721 local terms energy: -388.571870 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -89.603 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1396.684726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.684726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.884726 (E_RNA) where: Base-Base interactions energy: -764.856 where: short stacking energy: -306.200 Base-Backbone interact. energy: 2.395 local terms energy: -344.423505 where: bonds (distance) C4'-P energy: -58.673 bonds (distance) P-C4' energy: -74.510 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -90.586 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1979.592495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.592495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.992495 (E_RNA) where: Base-Base interactions energy: -1143.294 where: short stacking energy: -477.567 Base-Backbone interact. energy: 11.178 local terms energy: -528.875958 where: bonds (distance) C4'-P energy: -104.379 bonds (distance) P-C4' energy: -96.832 flat angles C4'-P-C4' energy: -102.352 flat angles P-C4'-P energy: -68.645 tors. eta vs tors. theta energy: -156.668 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: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1917.619135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.619135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.619135 (E_RNA) where: Base-Base interactions energy: -1112.932 where: short stacking energy: -478.031 Base-Backbone interact. energy: 0.728 local terms energy: -481.415138 where: bonds (distance) C4'-P energy: -78.653 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -105.844 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -148.532 Dist. restrs. and SS energy: -324.000 (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: 264 Temperature: 1.000000 Total energy: -1875.816491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.816491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.616491 (E_RNA) where: Base-Base interactions energy: -1074.273 where: short stacking energy: -448.689 Base-Backbone interact. energy: -0.157 local terms energy: -488.186555 where: bonds (distance) C4'-P energy: -83.579 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -101.155 flat angles P-C4'-P energy: -63.954 tors. eta vs tors. theta energy: -144.863 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1844.922559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.922559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.522559 (E_RNA) where: Base-Base interactions energy: -1054.298 where: short stacking energy: -416.934 Base-Backbone interact. energy: -1.002 local terms energy: -460.221938 where: bonds (distance) C4'-P energy: -82.295 bonds (distance) P-C4' energy: -79.225 flat angles C4'-P-C4' energy: -89.558 flat angles P-C4'-P energy: -64.563 tors. eta vs tors. theta energy: -144.582 Dist. restrs. and SS energy: -329.400 (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: 264 Temperature: 1.100000 Total energy: -1794.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.860490 (E_RNA) where: Base-Base interactions energy: -1037.156 where: short stacking energy: -399.804 Base-Backbone interact. energy: -0.591 local terms energy: -445.112877 where: bonds (distance) C4'-P energy: -82.613 bonds (distance) P-C4' energy: -84.293 flat angles C4'-P-C4' energy: -95.530 flat angles P-C4'-P energy: -42.376 tors. eta vs tors. theta energy: -140.301 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1747.307819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.307819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.707819 (E_RNA) where: Base-Base interactions energy: -987.596 where: short stacking energy: -386.912 Base-Backbone interact. energy: -1.839 local terms energy: -439.273381 where: bonds (distance) C4'-P energy: -66.663 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -105.264 flat angles P-C4'-P energy: -59.382 tors. eta vs tors. theta energy: -128.479 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1670.939954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.939954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.539954 (E_RNA) where: Base-Base interactions energy: -947.507 where: short stacking energy: -373.382 Base-Backbone interact. energy: 1.892 local terms energy: -404.924849 where: bonds (distance) C4'-P energy: -67.508 bonds (distance) P-C4' energy: -66.654 flat angles C4'-P-C4' energy: -86.743 flat angles P-C4'-P energy: -58.192 tors. eta vs tors. theta energy: -125.828 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: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1558.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.516888 (E_RNA) where: Base-Base interactions energy: -897.468 where: short stacking energy: -349.479 Base-Backbone interact. energy: -1.060 local terms energy: -358.988703 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -105.174 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1516.494664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.494664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.094664 (E_RNA) where: Base-Base interactions energy: -850.516 where: short stacking energy: -342.895 Base-Backbone interact. energy: -0.889 local terms energy: -371.689054 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -62.979 flat angles C4'-P-C4' energy: -83.521 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -106.517 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1381.164647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.164647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.964647 (E_RNA) where: Base-Base interactions energy: -748.616 where: short stacking energy: -293.577 Base-Backbone interact. energy: -1.671 local terms energy: -353.676837 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -80.102 flat angles C4'-P-C4' energy: -80.117 flat angles P-C4'-P energy: -41.968 tors. eta vs tors. theta energy: -89.093 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1962.399456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.399456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.599456 (E_RNA) where: Base-Base interactions energy: -1151.081 where: short stacking energy: -478.143 Base-Backbone interact. energy: 5.768 local terms energy: -518.286348 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -90.341 flat angles C4'-P-C4' energy: -106.499 flat angles P-C4'-P energy: -71.122 tors. eta vs tors. theta energy: -160.225 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: 265 Temperature: 0.950000 Total energy: -1934.753715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.753715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.753715 (E_RNA) where: Base-Base interactions energy: -1109.100 where: short stacking energy: -452.322 Base-Backbone interact. energy: -0.205 local terms energy: -501.449203 where: bonds (distance) C4'-P energy: -88.409 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -106.005 flat angles P-C4'-P energy: -72.777 tors. eta vs tors. theta energy: -147.551 Dist. restrs. and SS energy: -324.000 (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: 265 Temperature: 1.000000 Total energy: -1895.915305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.915305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.315305 (E_RNA) where: Base-Base interactions energy: -1097.220 where: short stacking energy: -460.628 Base-Backbone interact. energy: -3.347 local terms energy: -458.748558 where: bonds (distance) C4'-P energy: -77.303 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -101.287 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -143.077 Dist. restrs. and SS energy: -336.600 (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: 265 Temperature: 1.050000 Total energy: -1869.309323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.309323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.109323 (E_RNA) where: Base-Base interactions energy: -1066.094 where: short stacking energy: -428.334 Base-Backbone interact. energy: -0.932 local terms energy: -462.082868 where: bonds (distance) C4'-P energy: -75.083 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -75.184 tors. eta vs tors. theta energy: -151.159 Dist. restrs. and SS energy: -340.200 (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: 265 Temperature: 1.100000 Total energy: -1800.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.444422 (E_RNA) where: Base-Base interactions energy: -1023.216 where: short stacking energy: -429.173 Base-Backbone interact. energy: -0.507 local terms energy: -443.721171 where: bonds (distance) C4'-P energy: -74.277 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -89.466 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -148.841 Dist. restrs. and SS energy: -333.000 (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: 265 Temperature: 1.150000 Total energy: -1723.842766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.842766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.242766 (E_RNA) where: Base-Base interactions energy: -974.576 where: short stacking energy: -397.292 Base-Backbone interact. energy: -0.308 local terms energy: -430.358570 where: bonds (distance) C4'-P energy: -79.534 bonds (distance) P-C4' energy: -69.865 flat angles C4'-P-C4' energy: -97.938 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -118.154 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1663.145299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.145299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.345299 (E_RNA) where: Base-Base interactions energy: -941.666 where: short stacking energy: -381.354 Base-Backbone interact. energy: 2.216 local terms energy: -406.895946 where: bonds (distance) C4'-P energy: -67.847 bonds (distance) P-C4' energy: -74.606 flat angles C4'-P-C4' energy: -88.027 flat angles P-C4'-P energy: -52.707 tors. eta vs tors. theta energy: -123.709 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1623.924154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.924154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.124154 (E_RNA) where: Base-Base interactions energy: -897.769 where: short stacking energy: -359.501 Base-Backbone interact. energy: -2.028 local terms energy: -416.327238 where: bonds (distance) C4'-P energy: -70.857 bonds (distance) P-C4' energy: -78.848 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -131.235 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1536.233308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.233308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.833308 (E_RNA) where: Base-Base interactions energy: -844.333 where: short stacking energy: -335.876 Base-Backbone interact. energy: 1.079 local terms energy: -390.578710 where: bonds (distance) C4'-P energy: -80.580 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -78.455 flat angles P-C4'-P energy: -56.225 tors. eta vs tors. theta energy: -102.415 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1463.270332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.270332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.270332 (E_RNA) where: Base-Base interactions energy: -806.565 where: short stacking energy: -325.603 Base-Backbone interact. energy: -0.011 local terms energy: -359.694714 where: bonds (distance) C4'-P energy: -66.908 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -74.094 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -114.315 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1964.404042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.404042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.404042 (E_RNA) where: Base-Base interactions energy: -1136.003 where: short stacking energy: -458.846 Base-Backbone interact. energy: -2.790 local terms energy: -510.611543 where: bonds (distance) C4'-P energy: -92.237 bonds (distance) P-C4' energy: -88.971 flat angles C4'-P-C4' energy: -104.316 flat angles P-C4'-P energy: -74.258 tors. eta vs tors. theta energy: -150.829 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: 266 Temperature: 0.950000 Total energy: -1914.601543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.601543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.601543 (E_RNA) where: Base-Base interactions energy: -1114.128 where: short stacking energy: -432.692 Base-Backbone interact. energy: -0.411 local terms energy: -476.061923 where: bonds (distance) C4'-P energy: -91.653 bonds (distance) P-C4' energy: -93.234 flat angles C4'-P-C4' energy: -88.640 flat angles P-C4'-P energy: -62.772 tors. eta vs tors. theta energy: -139.762 Dist. restrs. and SS energy: -324.000 (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: 266 Temperature: 1.000000 Total energy: -1900.613505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.413505 (E_RNA) where: Base-Base interactions energy: -1073.381 where: short stacking energy: -455.558 Base-Backbone interact. energy: -0.776 local terms energy: -495.255819 where: bonds (distance) C4'-P energy: -89.464 bonds (distance) P-C4' energy: -89.134 flat angles C4'-P-C4' energy: -107.969 flat angles P-C4'-P energy: -61.308 tors. eta vs tors. theta energy: -147.381 Dist. restrs. and SS energy: -331.200 (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: 266 Temperature: 1.050000 Total energy: -1851.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.031640 (E_RNA) where: Base-Base interactions energy: -1083.762 where: short stacking energy: -440.189 Base-Backbone interact. energy: -0.651 local terms energy: -459.619219 where: bonds (distance) C4'-P energy: -84.235 bonds (distance) P-C4' energy: -83.299 flat angles C4'-P-C4' energy: -84.658 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -143.265 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1752.381531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.381531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.381531 (E_RNA) where: Base-Base interactions energy: -998.857 where: short stacking energy: -404.063 Base-Backbone interact. energy: -1.306 local terms energy: -446.218252 where: bonds (distance) C4'-P energy: -71.676 bonds (distance) P-C4' energy: -79.091 flat angles C4'-P-C4' energy: -94.561 flat angles P-C4'-P energy: -67.263 tors. eta vs tors. theta energy: -133.627 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: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1776.572504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.572504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.572504 (E_RNA) where: Base-Base interactions energy: -999.787 where: short stacking energy: -411.375 Base-Backbone interact. energy: 2.128 local terms energy: -445.914144 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -79.786 flat angles C4'-P-C4' energy: -93.544 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -146.725 Dist. restrs. and SS energy: -333.000 (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: 266 Temperature: 1.200000 Total energy: -1630.139770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.139770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.339770 (E_RNA) where: Base-Base interactions energy: -926.506 where: short stacking energy: -362.149 Base-Backbone interact. energy: 0.743 local terms energy: -405.576320 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -80.081 flat angles P-C4'-P energy: -59.408 tors. eta vs tors. theta energy: -127.517 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: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1620.657226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.657226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.657226 (E_RNA) where: Base-Base interactions energy: -920.046 where: short stacking energy: -366.590 Base-Backbone interact. energy: 1.286 local terms energy: -386.897277 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -71.033 flat angles C4'-P-C4' energy: -74.526 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -119.349 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1478.203698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.203698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.603698 (E_RNA) where: Base-Base interactions energy: -821.415 where: short stacking energy: -320.110 Base-Backbone interact. energy: -1.555 local terms energy: -363.634423 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -80.017 flat angles C4'-P-C4' energy: -77.052 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -92.940 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1357.542541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.542541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.942541 (E_RNA) where: Base-Base interactions energy: -720.110 where: short stacking energy: -259.204 Base-Backbone interact. energy: -2.467 local terms energy: -352.365836 where: bonds (distance) C4'-P energy: -81.466 bonds (distance) P-C4' energy: -73.715 flat angles C4'-P-C4' energy: -75.141 flat angles P-C4'-P energy: -53.590 tors. eta vs tors. theta energy: -68.454 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1972.956666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.956666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.356666 (E_RNA) where: Base-Base interactions energy: -1122.553 where: short stacking energy: -482.104 Base-Backbone interact. energy: 1.433 local terms energy: -524.236711 where: bonds (distance) C4'-P energy: -89.347 bonds (distance) P-C4' energy: -98.940 flat angles C4'-P-C4' energy: -112.171 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -155.770 Dist. restrs. and SS energy: -327.600 (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: 267 Temperature: 0.950000 Total energy: -1916.966338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.966338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.766338 (E_RNA) where: Base-Base interactions energy: -1116.733 where: short stacking energy: -441.591 Base-Backbone interact. energy: -1.024 local terms energy: -477.009609 where: bonds (distance) C4'-P energy: -76.172 bonds (distance) P-C4' energy: -89.957 flat angles C4'-P-C4' energy: -103.255 flat angles P-C4'-P energy: -61.780 tors. eta vs tors. theta energy: -145.845 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: 267 Temperature: 1.000000 Total energy: -1894.483941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.283941 (E_RNA) where: Base-Base interactions energy: -1103.933 where: short stacking energy: -448.250 Base-Backbone interact. energy: -0.650 local terms energy: -467.701619 where: bonds (distance) C4'-P energy: -73.919 bonds (distance) P-C4' energy: -81.521 flat angles C4'-P-C4' energy: -100.237 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -146.574 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: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1878.989692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.989692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.989692 (E_RNA) where: Base-Base interactions energy: -1100.155 where: short stacking energy: -452.576 Base-Backbone interact. energy: -1.790 local terms energy: -462.044626 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -85.570 flat angles C4'-P-C4' energy: -102.032 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: -151.535 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: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1781.710040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.710040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.910040 (E_RNA) where: Base-Base interactions energy: -1020.750 where: short stacking energy: -423.408 Base-Backbone interact. energy: -1.323 local terms energy: -433.837414 where: bonds (distance) C4'-P energy: -62.397 bonds (distance) P-C4' energy: -82.549 flat angles C4'-P-C4' energy: -94.578 flat angles P-C4'-P energy: -60.338 tors. eta vs tors. theta energy: -133.974 Dist. restrs. and SS energy: -325.800 (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: 267 Temperature: 1.150000 Total energy: -1798.457198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.457198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.457198 (E_RNA) where: Base-Base interactions energy: -1025.919 where: short stacking energy: -432.491 Base-Backbone interact. energy: -3.101 local terms energy: -445.436765 where: bonds (distance) C4'-P energy: -73.672 bonds (distance) P-C4' energy: -63.162 flat angles C4'-P-C4' energy: -109.304 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -141.974 Dist. restrs. and SS energy: -324.000 (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: 267 Temperature: 1.200000 Total energy: -1641.945382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.945382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.345382 (E_RNA) where: Base-Base interactions energy: -923.217 where: short stacking energy: -362.899 Base-Backbone interact. energy: 11.804 local terms energy: -420.931572 where: bonds (distance) C4'-P energy: -74.969 bonds (distance) P-C4' energy: -87.791 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -114.470 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1595.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.847846 (E_RNA) where: Base-Base interactions energy: -897.338 where: short stacking energy: -336.521 Base-Backbone interact. energy: -1.775 local terms energy: -399.734651 where: bonds (distance) C4'-P energy: -69.992 bonds (distance) P-C4' energy: -75.195 flat angles C4'-P-C4' energy: -92.099 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -109.239 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1486.862169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.862169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.062169 (E_RNA) where: Base-Base interactions energy: -837.818 where: short stacking energy: -337.157 Base-Backbone interact. energy: 0.236 local terms energy: -359.480440 where: bonds (distance) C4'-P energy: -68.171 bonds (distance) P-C4' energy: -67.591 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -43.939 tors. eta vs tors. theta energy: -110.666 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1374.166097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.166097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.966097 (E_RNA) where: Base-Base interactions energy: -731.919 where: short stacking energy: -281.589 Base-Backbone interact. energy: 1.732 local terms energy: -366.779269 where: bonds (distance) C4'-P energy: -72.712 bonds (distance) P-C4' energy: -82.978 flat angles C4'-P-C4' energy: -89.609 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -95.037 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1955.583617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.583617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.983617 (E_RNA) where: Base-Base interactions energy: -1119.861 where: short stacking energy: -473.451 Base-Backbone interact. energy: 0.994 local terms energy: -509.116542 where: bonds (distance) C4'-P energy: -82.575 bonds (distance) P-C4' energy: -97.752 flat angles C4'-P-C4' energy: -110.803 flat angles P-C4'-P energy: -70.547 tors. eta vs tors. theta energy: -147.440 Dist. restrs. and SS energy: -327.600 (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: 268 Temperature: 0.950000 Total energy: -1909.629445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.629445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.629445 (E_RNA) where: Base-Base interactions energy: -1098.562 where: short stacking energy: -448.921 Base-Backbone interact. energy: 0.564 local terms energy: -487.631514 where: bonds (distance) C4'-P energy: -91.519 bonds (distance) P-C4' energy: -94.026 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -63.007 tors. eta vs tors. theta energy: -143.763 Dist. restrs. and SS energy: -324.000 (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: 268 Temperature: 1.000000 Total energy: -1899.713410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.113410 (E_RNA) where: Base-Base interactions energy: -1108.273 where: short stacking energy: -460.397 Base-Backbone interact. energy: 0.439 local terms energy: -473.279569 where: bonds (distance) C4'-P energy: -85.531 bonds (distance) P-C4' energy: -80.002 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -146.966 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: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1858.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.102680 (E_RNA) where: Base-Base interactions energy: -1070.396 where: short stacking energy: -432.090 Base-Backbone interact. energy: -1.023 local terms energy: -459.683678 where: bonds (distance) C4'-P energy: -79.486 bonds (distance) P-C4' energy: -76.923 flat angles C4'-P-C4' energy: -92.334 flat angles P-C4'-P energy: -62.238 tors. eta vs tors. theta energy: -148.703 Dist. restrs. and SS energy: -327.600 (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: -1818.465034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.465034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.465034 (E_RNA) where: Base-Base interactions energy: -1049.556 where: short stacking energy: -422.410 Base-Backbone interact. energy: -1.698 local terms energy: -461.210231 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -75.657 flat angles C4'-P-C4' energy: -101.122 flat angles P-C4'-P energy: -72.500 tors. eta vs tors. theta energy: -151.990 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1738.133230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.133230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.533230 (E_RNA) where: Base-Base interactions energy: -991.757 where: short stacking energy: -399.402 Base-Backbone interact. energy: 1.616 local terms energy: -438.391881 where: bonds (distance) C4'-P energy: -98.444 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -89.515 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -126.698 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1636.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.028994 (E_RNA) where: Base-Base interactions energy: -902.400 where: short stacking energy: -352.732 Base-Backbone interact. energy: -1.004 local terms energy: -414.624360 where: bonds (distance) C4'-P energy: -71.404 bonds (distance) P-C4' energy: -76.656 flat angles C4'-P-C4' energy: -89.445 flat angles P-C4'-P energy: -69.533 tors. eta vs tors. theta energy: -107.587 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1580.079799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.079799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.079799 (E_RNA) where: Base-Base interactions energy: -875.457 where: short stacking energy: -336.728 Base-Backbone interact. energy: -0.367 local terms energy: -398.255587 where: bonds (distance) C4'-P energy: -72.156 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -111.795 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1524.307254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.307254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.307254 (E_RNA) where: Base-Base interactions energy: -823.510 where: short stacking energy: -327.907 Base-Backbone interact. energy: -0.934 local terms energy: -384.862628 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -80.719 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -103.498 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1407.868062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.868062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.068062 (E_RNA) where: Base-Base interactions energy: -781.096 where: short stacking energy: -302.576 Base-Backbone interact. energy: 2.540 local terms energy: -339.511827 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -70.557 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -95.990 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1958.588533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.588533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.988533 (E_RNA) where: Base-Base interactions energy: -1131.707 where: short stacking energy: -476.900 Base-Backbone interact. energy: -3.477 local terms energy: -504.804781 where: bonds (distance) C4'-P energy: -95.447 bonds (distance) P-C4' energy: -91.559 flat angles C4'-P-C4' energy: -98.792 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -156.100 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1917.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.180449 (E_RNA) where: Base-Base interactions energy: -1096.338 where: short stacking energy: -463.597 Base-Backbone interact. energy: -0.891 local terms energy: -494.951036 where: bonds (distance) C4'-P energy: -77.820 bonds (distance) P-C4' energy: -98.802 flat angles C4'-P-C4' energy: -104.040 flat angles P-C4'-P energy: -64.213 tors. eta vs tors. theta energy: -150.076 Dist. restrs. and SS energy: -325.800 (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: 269 Temperature: 1.000000 Total energy: -1873.805948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.805948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.605948 (E_RNA) where: Base-Base interactions energy: -1088.888 where: short stacking energy: -442.246 Base-Backbone interact. energy: 0.092 local terms energy: -471.809868 where: bonds (distance) C4'-P energy: -92.596 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -90.625 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -146.971 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1875.579733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.579733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.979733 (E_RNA) where: Base-Base interactions energy: -1067.085 where: short stacking energy: -452.327 Base-Backbone interact. energy: -0.637 local terms energy: -489.257687 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -100.056 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -162.824 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: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1838.039504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.039504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.839504 (E_RNA) where: Base-Base interactions energy: -1070.270 where: short stacking energy: -454.761 Base-Backbone interact. energy: 0.626 local terms energy: -464.195086 where: bonds (distance) C4'-P energy: -82.653 bonds (distance) P-C4' energy: -75.018 flat angles C4'-P-C4' energy: -96.204 flat angles P-C4'-P energy: -69.965 tors. eta vs tors. theta energy: -140.355 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1737.989879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.989879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.589879 (E_RNA) where: Base-Base interactions energy: -995.170 where: short stacking energy: -394.008 Base-Backbone interact. energy: -2.233 local terms energy: -420.186878 where: bonds (distance) C4'-P energy: -75.935 bonds (distance) P-C4' energy: -71.396 flat angles C4'-P-C4' energy: -84.676 flat angles P-C4'-P energy: -60.929 tors. eta vs tors. theta energy: -127.251 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1713.156182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.156182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.556182 (E_RNA) where: Base-Base interactions energy: -971.767 where: short stacking energy: -384.584 Base-Backbone interact. energy: 2.200 local terms energy: -442.989906 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -78.767 flat angles C4'-P-C4' energy: -99.203 flat angles P-C4'-P energy: -69.487 tors. eta vs tors. theta energy: -128.809 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1596.001128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.001128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.601128 (E_RNA) where: Base-Base interactions energy: -881.639 where: short stacking energy: -336.904 Base-Backbone interact. energy: 1.127 local terms energy: -395.088892 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -83.793 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -119.938 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1549.670578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.670578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.470578 (E_RNA) where: Base-Base interactions energy: -887.152 where: short stacking energy: -347.621 Base-Backbone interact. energy: -0.650 local terms energy: -357.668610 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -73.832 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -107.322 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1387.569590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.569590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.769590 (E_RNA) where: Base-Base interactions energy: -778.844 where: short stacking energy: -298.434 Base-Backbone interact. energy: 2.392 local terms energy: -339.317734 where: bonds (distance) C4'-P energy: -71.491 bonds (distance) P-C4' energy: -69.058 flat angles C4'-P-C4' energy: -70.188 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -92.547 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: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1951.216694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.216694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.416694 (E_RNA) where: Base-Base interactions energy: -1119.434 where: short stacking energy: -468.738 Base-Backbone interact. energy: -1.162 local terms energy: -504.819905 where: bonds (distance) C4'-P energy: -98.055 bonds (distance) P-C4' energy: -79.702 flat angles C4'-P-C4' energy: -108.528 flat angles P-C4'-P energy: -70.430 tors. eta vs tors. theta energy: -148.106 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1923.451451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.451451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.051451 (E_RNA) where: Base-Base interactions energy: -1116.945 where: short stacking energy: -454.903 Base-Backbone interact. energy: -1.774 local terms energy: -493.332346 where: bonds (distance) C4'-P energy: -95.138 bonds (distance) P-C4' energy: -80.316 flat angles C4'-P-C4' energy: -99.067 flat angles P-C4'-P energy: -72.251 tors. eta vs tors. theta energy: -146.560 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: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1872.443897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.443897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.443897 (E_RNA) where: Base-Base interactions energy: -1099.164 where: short stacking energy: -448.202 Base-Backbone interact. energy: 4.674 local terms energy: -471.953472 where: bonds (distance) C4'-P energy: -76.252 bonds (distance) P-C4' energy: -84.255 flat angles C4'-P-C4' energy: -97.179 flat angles P-C4'-P energy: -69.414 tors. eta vs tors. theta energy: -144.853 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1889.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.053964 (E_RNA) where: Base-Base interactions energy: -1060.560 where: short stacking energy: -451.580 Base-Backbone interact. energy: -2.078 local terms energy: -499.415884 where: bonds (distance) C4'-P energy: -80.104 bonds (distance) P-C4' energy: -88.044 flat angles C4'-P-C4' energy: -104.835 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -161.532 Dist. restrs. and SS energy: -327.600 (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: 270 Temperature: 1.100000 Total energy: -1854.174176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.174176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.174176 (E_RNA) where: Base-Base interactions energy: -1069.647 where: short stacking energy: -433.296 Base-Backbone interact. energy: -0.213 local terms energy: -478.314742 where: bonds (distance) C4'-P energy: -81.653 bonds (distance) P-C4' energy: -80.052 flat angles C4'-P-C4' energy: -100.032 flat angles P-C4'-P energy: -74.166 tors. eta vs tors. theta energy: -142.411 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1726.392764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.392764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.992764 (E_RNA) where: Base-Base interactions energy: -982.906 where: short stacking energy: -373.804 Base-Backbone interact. energy: -0.489 local terms energy: -422.598109 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -81.742 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -67.650 tors. eta vs tors. theta energy: -124.950 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1698.308703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.308703 (E_RNA) where: Base-Base interactions energy: -949.480 where: short stacking energy: -379.087 Base-Backbone interact. energy: 2.400 local terms energy: -436.228520 where: bonds (distance) C4'-P energy: -69.356 bonds (distance) P-C4' energy: -87.156 flat angles C4'-P-C4' energy: -88.674 flat angles P-C4'-P energy: -64.014 tors. eta vs tors. theta energy: -127.029 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1551.238708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.238708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.838708 (E_RNA) where: Base-Base interactions energy: -884.246 where: short stacking energy: -342.086 Base-Backbone interact. energy: 2.956 local terms energy: -358.549242 where: bonds (distance) C4'-P energy: -71.287 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -102.146 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1505.348024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.348024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.148024 (E_RNA) where: Base-Base interactions energy: -850.062 where: short stacking energy: -333.432 Base-Backbone interact. energy: -0.284 local terms energy: -359.802020 where: bonds (distance) C4'-P energy: -72.012 bonds (distance) P-C4' energy: -65.165 flat angles C4'-P-C4' energy: -61.640 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -114.320 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: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1342.282285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.282285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.882285 (E_RNA) where: Base-Base interactions energy: -724.825 where: short stacking energy: -271.756 Base-Backbone interact. energy: -0.356 local terms energy: -350.701129 where: bonds (distance) C4'-P energy: -65.602 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -86.530 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -83.623 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1958.449213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.449213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.649213 (E_RNA) where: Base-Base interactions energy: -1119.810 where: short stacking energy: -454.942 Base-Backbone interact. energy: -0.226 local terms energy: -512.613151 where: bonds (distance) C4'-P energy: -98.060 bonds (distance) P-C4' energy: -85.978 flat angles C4'-P-C4' energy: -108.501 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: -149.224 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1922.011856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.011856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.411856 (E_RNA) where: Base-Base interactions energy: -1119.939 where: short stacking energy: -461.272 Base-Backbone interact. energy: -2.736 local terms energy: -489.737022 where: bonds (distance) C4'-P energy: -96.776 bonds (distance) P-C4' energy: -74.131 flat angles C4'-P-C4' energy: -100.119 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -153.024 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1901.559440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.559440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.759440 (E_RNA) where: Base-Base interactions energy: -1096.357 where: short stacking energy: -453.277 Base-Backbone interact. energy: -1.950 local terms energy: -477.452499 where: bonds (distance) C4'-P energy: -87.275 bonds (distance) P-C4' energy: -83.600 flat angles C4'-P-C4' energy: -103.538 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -138.697 Dist. restrs. and SS energy: -325.800 (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: 271 Temperature: 1.050000 Total energy: -1870.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.777872 (E_RNA) where: Base-Base interactions energy: -1093.796 where: short stacking energy: -455.527 Base-Backbone interact. energy: -0.025 local terms energy: -468.956920 where: bonds (distance) C4'-P energy: -80.453 bonds (distance) P-C4' energy: -72.095 flat angles C4'-P-C4' energy: -96.556 flat angles P-C4'-P energy: -63.337 tors. eta vs tors. theta energy: -156.516 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: 271 Temperature: 1.100000 Total energy: -1818.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.488401 (E_RNA) where: Base-Base interactions energy: -1039.406 where: short stacking energy: -429.572 Base-Backbone interact. energy: -0.579 local terms energy: -465.503620 where: bonds (distance) C4'-P energy: -83.065 bonds (distance) P-C4' energy: -77.738 flat angles C4'-P-C4' energy: -95.044 flat angles P-C4'-P energy: -64.828 tors. eta vs tors. theta energy: -144.829 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1765.006498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.006498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.206498 (E_RNA) where: Base-Base interactions energy: -1033.094 where: short stacking energy: -413.068 Base-Backbone interact. energy: -0.890 local terms energy: -432.222476 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -76.827 flat angles C4'-P-C4' energy: -93.276 flat angles P-C4'-P energy: -56.394 tors. eta vs tors. theta energy: -125.620 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: 271 Temperature: 1.200000 Total energy: -1687.321034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.321034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.321034 (E_RNA) where: Base-Base interactions energy: -935.667 where: short stacking energy: -376.364 Base-Backbone interact. energy: 2.832 local terms energy: -430.485790 where: bonds (distance) C4'-P energy: -65.672 bonds (distance) P-C4' energy: -81.746 flat angles C4'-P-C4' energy: -99.837 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -116.158 Dist. restrs. and SS energy: -324.000 (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: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1605.330453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.330453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.530453 (E_RNA) where: Base-Base interactions energy: -900.314 where: short stacking energy: -353.592 Base-Backbone interact. energy: -4.235 local terms energy: -392.981272 where: bonds (distance) C4'-P energy: -65.391 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -85.785 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -118.889 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1497.207859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.207859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.607859 (E_RNA) where: Base-Base interactions energy: -835.456 where: short stacking energy: -334.759 Base-Backbone interact. energy: 1.610 local terms energy: -371.761994 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -75.689 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -111.852 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1342.799067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.799067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.599067 (E_RNA) where: Base-Base interactions energy: -691.076 where: short stacking energy: -261.433 Base-Backbone interact. energy: 1.508 local terms energy: -367.031395 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -90.906 flat angles C4'-P-C4' energy: -82.169 flat angles P-C4'-P energy: -45.157 tors. eta vs tors. theta energy: -87.427 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1953.974043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.974043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.374043 (E_RNA) where: Base-Base interactions energy: -1151.038 where: short stacking energy: -464.839 Base-Backbone interact. energy: -0.813 local terms energy: -483.523440 where: bonds (distance) C4'-P energy: -85.876 bonds (distance) P-C4' energy: -83.644 flat angles C4'-P-C4' energy: -102.729 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -139.908 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: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1934.399125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.399125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.999125 (E_RNA) where: Base-Base interactions energy: -1129.968 where: short stacking energy: -471.026 Base-Backbone interact. energy: 1.307 local terms energy: -485.338673 where: bonds (distance) C4'-P energy: -85.954 bonds (distance) P-C4' energy: -64.403 flat angles C4'-P-C4' energy: -107.031 flat angles P-C4'-P energy: -72.038 tors. eta vs tors. theta energy: -155.913 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1884.396736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.396736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.196736 (E_RNA) where: Base-Base interactions energy: -1072.830 where: short stacking energy: -445.180 Base-Backbone interact. energy: -0.425 local terms energy: -479.941792 where: bonds (distance) C4'-P energy: -84.787 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -93.804 flat angles P-C4'-P energy: -77.367 tors. eta vs tors. theta energy: -142.486 Dist. restrs. and SS energy: -331.200 (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: 272 Temperature: 1.050000 Total energy: -1880.506571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.506571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.506571 (E_RNA) where: Base-Base interactions energy: -1073.650 where: short stacking energy: -430.635 Base-Backbone interact. energy: -0.416 local terms energy: -500.440529 where: bonds (distance) C4'-P energy: -94.870 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -96.614 flat angles P-C4'-P energy: -63.371 tors. eta vs tors. theta energy: -154.907 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: 272 Temperature: 1.100000 Total energy: -1826.973994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.973994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.173994 (E_RNA) where: Base-Base interactions energy: -1058.588 where: short stacking energy: -429.286 Base-Backbone interact. energy: -1.219 local terms energy: -459.367112 where: bonds (distance) C4'-P energy: -72.730 bonds (distance) P-C4' energy: -79.268 flat angles C4'-P-C4' energy: -90.159 flat angles P-C4'-P energy: -74.602 tors. eta vs tors. theta energy: -142.607 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1752.535484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.535484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.735484 (E_RNA) where: Base-Base interactions energy: -988.754 where: short stacking energy: -409.494 Base-Backbone interact. energy: 0.442 local terms energy: -447.423379 where: bonds (distance) C4'-P energy: -77.584 bonds (distance) P-C4' energy: -83.534 flat angles C4'-P-C4' energy: -88.315 flat angles P-C4'-P energy: -60.456 tors. eta vs tors. theta energy: -137.535 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: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1691.070500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.070500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.270500 (E_RNA) where: Base-Base interactions energy: -961.997 where: short stacking energy: -373.174 Base-Backbone interact. energy: -0.926 local terms energy: -411.347960 where: bonds (distance) C4'-P energy: -64.526 bonds (distance) P-C4' energy: -73.361 flat angles C4'-P-C4' energy: -95.856 flat angles P-C4'-P energy: -59.387 tors. eta vs tors. theta energy: -118.219 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1621.077575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.077575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.677575 (E_RNA) where: Base-Base interactions energy: -941.279 where: short stacking energy: -362.719 Base-Backbone interact. energy: -2.804 local terms energy: -374.594667 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -71.628 flat angles C4'-P-C4' energy: -82.556 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -114.614 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1501.615283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.615283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.215283 (E_RNA) where: Base-Base interactions energy: -837.887 where: short stacking energy: -326.518 Base-Backbone interact. energy: -2.418 local terms energy: -367.910486 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -72.338 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -92.235 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1415.739214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.739214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.539214 (E_RNA) where: Base-Base interactions energy: -782.039 where: short stacking energy: -313.367 Base-Backbone interact. energy: -1.194 local terms energy: -346.306507 where: bonds (distance) C4'-P energy: -76.207 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -81.116 flat angles P-C4'-P energy: -55.490 tors. eta vs tors. theta energy: -87.840 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1953.913262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.913262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.513262 (E_RNA) where: Base-Base interactions energy: -1138.551 where: short stacking energy: -463.527 Base-Backbone interact. energy: 0.363 local terms energy: -504.324713 where: bonds (distance) C4'-P energy: -85.197 bonds (distance) P-C4' energy: -99.206 flat angles C4'-P-C4' energy: -94.716 flat angles P-C4'-P energy: -73.357 tors. eta vs tors. theta energy: -151.849 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1938.583471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.583471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.183471 (E_RNA) where: Base-Base interactions energy: -1146.310 where: short stacking energy: -455.294 Base-Backbone interact. energy: 0.577 local terms energy: -481.450556 where: bonds (distance) C4'-P energy: -78.734 bonds (distance) P-C4' energy: -83.430 flat angles C4'-P-C4' energy: -97.406 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -157.796 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1889.145944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.145944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.145944 (E_RNA) where: Base-Base interactions energy: -1092.849 where: short stacking energy: -446.391 Base-Backbone interact. energy: 1.865 local terms energy: -465.161983 where: bonds (distance) C4'-P energy: -69.449 bonds (distance) P-C4' energy: -86.765 flat angles C4'-P-C4' energy: -101.112 flat angles P-C4'-P energy: -67.922 tors. eta vs tors. theta energy: -139.915 Dist. restrs. and SS energy: -333.000 (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: 273 Temperature: 1.050000 Total energy: -1875.812241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.812241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.612241 (E_RNA) where: Base-Base interactions energy: -1093.870 where: short stacking energy: -460.623 Base-Backbone interact. energy: 0.287 local terms energy: -478.029257 where: bonds (distance) C4'-P energy: -81.523 bonds (distance) P-C4' energy: -82.813 flat angles C4'-P-C4' energy: -89.784 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -163.857 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: 273 Temperature: 1.100000 Total energy: -1803.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.445736 (E_RNA) where: Base-Base interactions energy: -1041.553 where: short stacking energy: -426.903 Base-Backbone interact. energy: 0.256 local terms energy: -452.148315 where: bonds (distance) C4'-P energy: -78.257 bonds (distance) P-C4' energy: -77.527 flat angles C4'-P-C4' energy: -95.215 flat angles P-C4'-P energy: -59.630 tors. eta vs tors. theta energy: -141.518 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1721.651323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.651323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.851323 (E_RNA) where: Base-Base interactions energy: -984.889 where: short stacking energy: -398.167 Base-Backbone interact. energy: 6.868 local terms energy: -426.830571 where: bonds (distance) C4'-P energy: -78.598 bonds (distance) P-C4' energy: -66.210 flat angles C4'-P-C4' energy: -94.999 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -133.841 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1717.615458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.615458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.815458 (E_RNA) where: Base-Base interactions energy: -984.016 where: short stacking energy: -402.893 Base-Backbone interact. energy: 1.346 local terms energy: -427.146179 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -94.307 flat angles C4'-P-C4' energy: -82.846 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -127.253 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1586.835987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.835987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.435987 (E_RNA) where: Base-Base interactions energy: -884.572 where: short stacking energy: -362.142 Base-Backbone interact. energy: 3.125 local terms energy: -393.989133 where: bonds (distance) C4'-P energy: -70.699 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -82.395 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -111.872 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: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1510.346555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.346555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.546555 (E_RNA) where: Base-Base interactions energy: -808.362 where: short stacking energy: -324.923 Base-Backbone interact. energy: -1.326 local terms energy: -392.858620 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -90.378 flat angles P-C4'-P energy: -60.909 tors. eta vs tors. theta energy: -103.514 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1386.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.340772 (E_RNA) where: Base-Base interactions energy: -742.850 where: short stacking energy: -293.925 Base-Backbone interact. energy: 0.370 local terms energy: -368.860424 where: bonds (distance) C4'-P energy: -81.082 bonds (distance) P-C4' energy: -88.678 flat angles C4'-P-C4' energy: -77.240 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -82.517 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1958.322973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.322973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.322973 (E_RNA) where: Base-Base interactions energy: -1145.701 where: short stacking energy: -475.816 Base-Backbone interact. energy: -0.771 local terms energy: -496.851356 where: bonds (distance) C4'-P energy: -91.824 bonds (distance) P-C4' energy: -88.923 flat angles C4'-P-C4' energy: -106.164 flat angles P-C4'-P energy: -65.161 tors. eta vs tors. theta energy: -144.778 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1942.207390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.207390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.807390 (E_RNA) where: Base-Base interactions energy: -1136.658 where: short stacking energy: -470.085 Base-Backbone interact. energy: 1.746 local terms energy: -486.895642 where: bonds (distance) C4'-P energy: -85.107 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -107.768 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -150.396 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1917.191930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.191930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.991930 (E_RNA) where: Base-Base interactions energy: -1106.845 where: short stacking energy: -473.948 Base-Backbone interact. energy: -0.436 local terms energy: -505.711425 where: bonds (distance) C4'-P energy: -90.094 bonds (distance) P-C4' energy: -88.725 flat angles C4'-P-C4' energy: -99.143 flat angles P-C4'-P energy: -67.830 tors. eta vs tors. theta energy: -159.919 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1815.311147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.111147 (E_RNA) where: Base-Base interactions energy: -1033.796 where: short stacking energy: -416.894 Base-Backbone interact. energy: -1.894 local terms energy: -457.421177 where: bonds (distance) C4'-P energy: -74.012 bonds (distance) P-C4' energy: -83.316 flat angles C4'-P-C4' energy: -101.442 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -137.548 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: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1817.431096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.431096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.231096 (E_RNA) where: Base-Base interactions energy: -1040.294 where: short stacking energy: -437.535 Base-Backbone interact. energy: -2.425 local terms energy: -461.511449 where: bonds (distance) C4'-P energy: -78.045 bonds (distance) P-C4' energy: -87.800 flat angles C4'-P-C4' energy: -96.517 flat angles P-C4'-P energy: -53.428 tors. eta vs tors. theta energy: -145.722 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: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1694.944199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.744199 (E_RNA) where: Base-Base interactions energy: -954.200 where: short stacking energy: -382.540 Base-Backbone interact. energy: 1.484 local terms energy: -438.028186 where: bonds (distance) C4'-P energy: -95.884 bonds (distance) P-C4' energy: -65.198 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -58.044 tors. eta vs tors. theta energy: -125.510 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1682.655016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.655016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.455016 (E_RNA) where: Base-Base interactions energy: -958.604 where: short stacking energy: -366.457 Base-Backbone interact. energy: -0.956 local terms energy: -427.894937 where: bonds (distance) C4'-P energy: -85.025 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -64.939 tors. eta vs tors. theta energy: -127.508 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1588.721764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.721764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.921764 (E_RNA) where: Base-Base interactions energy: -882.370 where: short stacking energy: -352.670 Base-Backbone interact. energy: 2.384 local terms energy: -409.935367 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -56.042 tors. eta vs tors. theta energy: -109.895 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1469.817288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.817288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.217288 (E_RNA) where: Base-Base interactions energy: -812.325 where: short stacking energy: -312.103 Base-Backbone interact. energy: -1.444 local terms energy: -364.448365 where: bonds (distance) C4'-P energy: -64.119 bonds (distance) P-C4' energy: -66.730 flat angles C4'-P-C4' energy: -82.412 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -106.294 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1383.574213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.574213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.174213 (E_RNA) where: Base-Base interactions energy: -758.378 where: short stacking energy: -287.333 Base-Backbone interact. energy: 0.028 local terms energy: -331.823759 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -82.491 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: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1958.140653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.140653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.540653 (E_RNA) where: Base-Base interactions energy: -1144.452 where: short stacking energy: -459.947 Base-Backbone interact. energy: -1.007 local terms energy: -494.081763 where: bonds (distance) C4'-P energy: -89.472 bonds (distance) P-C4' energy: -85.126 flat angles C4'-P-C4' energy: -102.654 flat angles P-C4'-P energy: -68.145 tors. eta vs tors. theta energy: -148.685 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1932.664317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.664317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.064317 (E_RNA) where: Base-Base interactions energy: -1111.278 where: short stacking energy: -457.271 Base-Backbone interact. energy: -1.414 local terms energy: -501.372219 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -103.815 flat angles P-C4'-P energy: -72.322 tors. eta vs tors. theta energy: -155.621 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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1897.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.891831 (E_RNA) where: Base-Base interactions energy: -1125.551 where: short stacking energy: -464.925 Base-Backbone interact. energy: -0.838 local terms energy: -472.503197 where: bonds (distance) C4'-P energy: -88.591 bonds (distance) P-C4' energy: -88.394 flat angles C4'-P-C4' energy: -88.350 flat angles P-C4'-P energy: -59.958 tors. eta vs tors. theta energy: -147.210 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1843.495571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.495571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.695571 (E_RNA) where: Base-Base interactions energy: -1066.148 where: short stacking energy: -426.822 Base-Backbone interact. energy: -0.558 local terms energy: -450.989513 where: bonds (distance) C4'-P energy: -83.917 bonds (distance) P-C4' energy: -83.859 flat angles C4'-P-C4' energy: -90.180 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -146.288 Dist. restrs. and SS energy: -325.800 (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: 275 Temperature: 1.100000 Total energy: -1809.003481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.003481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.803481 (E_RNA) where: Base-Base interactions energy: -1041.861 where: short stacking energy: -419.534 Base-Backbone interact. energy: 0.102 local terms energy: -472.044326 where: bonds (distance) C4'-P energy: -82.809 bonds (distance) P-C4' energy: -86.027 flat angles C4'-P-C4' energy: -94.008 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -140.979 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: 275 Temperature: 1.150000 Total energy: -1721.937103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.937103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.337103 (E_RNA) where: Base-Base interactions energy: -1015.166 where: short stacking energy: -391.426 Base-Backbone interact. energy: 0.300 local terms energy: -397.471073 where: bonds (distance) C4'-P energy: -76.771 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -61.624 tors. eta vs tors. theta energy: -126.390 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1690.489388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.489388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.289388 (E_RNA) where: Base-Base interactions energy: -956.761 where: short stacking energy: -376.656 Base-Backbone interact. energy: -2.351 local terms energy: -418.176943 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -77.857 flat angles C4'-P-C4' energy: -91.362 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -135.203 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1626.810680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.810680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.810680 (E_RNA) where: Base-Base interactions energy: -924.840 where: short stacking energy: -365.863 Base-Backbone interact. energy: -2.850 local terms energy: -393.120905 where: bonds (distance) C4'-P energy: -67.471 bonds (distance) P-C4' energy: -64.665 flat angles C4'-P-C4' energy: -86.446 flat angles P-C4'-P energy: -55.438 tors. eta vs tors. theta energy: -119.101 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1476.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.056095 (E_RNA) where: Base-Base interactions energy: -823.444 where: short stacking energy: -325.110 Base-Backbone interact. energy: -0.831 local terms energy: -345.780863 where: bonds (distance) C4'-P energy: -66.225 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -99.914 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1381.148780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.148780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.948780 (E_RNA) where: Base-Base interactions energy: -765.815 where: short stacking energy: -307.028 Base-Backbone interact. energy: -1.662 local terms energy: -327.471560 where: bonds (distance) C4'-P energy: -63.710 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -93.615 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: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1971.270213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.270213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.270213 (E_RNA) where: Base-Base interactions energy: -1151.898 where: short stacking energy: -482.562 Base-Backbone interact. energy: -0.676 local terms energy: -494.696616 where: bonds (distance) C4'-P energy: -80.662 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -100.365 flat angles P-C4'-P energy: -64.610 tors. eta vs tors. theta energy: -160.999 Dist. restrs. and SS energy: -324.000 (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: 276 Temperature: 0.950000 Total energy: -1933.478118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.478118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.478118 (E_RNA) where: Base-Base interactions energy: -1119.702 where: short stacking energy: -446.568 Base-Backbone interact. energy: -1.075 local terms energy: -497.701979 where: bonds (distance) C4'-P energy: -84.515 bonds (distance) P-C4' energy: -79.654 flat angles C4'-P-C4' energy: -105.921 flat angles P-C4'-P energy: -72.845 tors. eta vs tors. theta energy: -154.767 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1901.017898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.017898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.017898 (E_RNA) where: Base-Base interactions energy: -1103.923 where: short stacking energy: -452.775 Base-Backbone interact. energy: -3.551 local terms energy: -478.543336 where: bonds (distance) C4'-P energy: -75.299 bonds (distance) P-C4' energy: -82.588 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -75.286 tors. eta vs tors. theta energy: -142.615 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1847.487064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.487064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.287064 (E_RNA) where: Base-Base interactions energy: -1059.992 where: short stacking energy: -427.578 Base-Backbone interact. energy: 0.512 local terms energy: -456.807128 where: bonds (distance) C4'-P energy: -79.174 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -96.142 flat angles P-C4'-P energy: -62.314 tors. eta vs tors. theta energy: -139.111 Dist. restrs. and SS energy: -331.200 (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: 276 Temperature: 1.100000 Total energy: -1807.093939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.093939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.893939 (E_RNA) where: Base-Base interactions energy: -1023.503 where: short stacking energy: -413.335 Base-Backbone interact. energy: -1.187 local terms energy: -469.204033 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -90.323 flat angles C4'-P-C4' energy: -91.042 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -146.518 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1736.931933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.931933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.331933 (E_RNA) where: Base-Base interactions energy: -996.503 where: short stacking energy: -394.924 Base-Backbone interact. energy: 0.121 local terms energy: -421.950212 where: bonds (distance) C4'-P energy: -85.970 bonds (distance) P-C4' energy: -74.323 flat angles C4'-P-C4' energy: -86.588 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -124.095 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1719.194480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.194480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.594480 (E_RNA) where: Base-Base interactions energy: -971.365 where: short stacking energy: -388.782 Base-Backbone interact. energy: -2.056 local terms energy: -436.173401 where: bonds (distance) C4'-P energy: -82.614 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -95.514 flat angles P-C4'-P energy: -60.171 tors. eta vs tors. theta energy: -129.908 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1567.341733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.341733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.141733 (E_RNA) where: Base-Base interactions energy: -892.447 where: short stacking energy: -339.483 Base-Backbone interact. energy: 3.012 local terms energy: -373.706798 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -73.034 flat angles C4'-P-C4' energy: -80.994 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -104.421 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: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1526.060078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.060078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.060078 (E_RNA) where: Base-Base interactions energy: -824.890 where: short stacking energy: -318.181 Base-Backbone interact. energy: 2.005 local terms energy: -388.175760 where: bonds (distance) C4'-P energy: -85.171 bonds (distance) P-C4' energy: -72.053 flat angles C4'-P-C4' energy: -81.893 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -109.759 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1402.876681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.876681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.076681 (E_RNA) where: Base-Base interactions energy: -765.645 where: short stacking energy: -322.896 Base-Backbone interact. energy: 1.688 local terms energy: -367.120026 where: bonds (distance) C4'-P energy: -77.256 bonds (distance) P-C4' energy: -71.517 flat angles C4'-P-C4' energy: -86.537 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -88.661 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1972.621030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.621030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.021030 (E_RNA) where: Base-Base interactions energy: -1157.950 where: short stacking energy: -479.591 Base-Backbone interact. energy: -1.567 local terms energy: -494.503496 where: bonds (distance) C4'-P energy: -73.008 bonds (distance) P-C4' energy: -81.358 flat angles C4'-P-C4' energy: -108.024 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -156.366 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1960.497180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.497180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.297180 (E_RNA) where: Base-Base interactions energy: -1148.482 where: short stacking energy: -471.919 Base-Backbone interact. energy: -3.145 local terms energy: -504.671120 where: bonds (distance) C4'-P energy: -84.118 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -98.785 flat angles P-C4'-P energy: -75.166 tors. eta vs tors. theta energy: -155.174 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: 277 Temperature: 1.000000 Total energy: -1899.355053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.355053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.555053 (E_RNA) where: Base-Base interactions energy: -1099.276 where: short stacking energy: -450.263 Base-Backbone interact. energy: -1.280 local terms energy: -472.998945 where: bonds (distance) C4'-P energy: -74.066 bonds (distance) P-C4' energy: -81.862 flat angles C4'-P-C4' energy: -96.206 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -146.869 Dist. restrs. and SS energy: -325.800 (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: 277 Temperature: 1.050000 Total energy: -1882.623477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.623477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.623477 (E_RNA) where: Base-Base interactions energy: -1100.812 where: short stacking energy: -449.734 Base-Backbone interact. energy: -1.470 local terms energy: -465.341393 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -69.852 flat angles C4'-P-C4' energy: -106.571 flat angles P-C4'-P energy: -67.951 tors. eta vs tors. theta energy: -145.531 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: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1819.946785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.946785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.746785 (E_RNA) where: Base-Base interactions energy: -1042.553 where: short stacking energy: -410.256 Base-Backbone interact. energy: 0.155 local terms energy: -455.348647 where: bonds (distance) C4'-P energy: -70.798 bonds (distance) P-C4' energy: -89.556 flat angles C4'-P-C4' energy: -95.696 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -142.002 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1754.838294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.838294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.438294 (E_RNA) where: Base-Base interactions energy: -1002.536 where: short stacking energy: -410.507 Base-Backbone interact. energy: -0.834 local terms energy: -440.068488 where: bonds (distance) C4'-P energy: -73.506 bonds (distance) P-C4' energy: -80.385 flat angles C4'-P-C4' energy: -86.736 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -138.414 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1716.060537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.060537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.860537 (E_RNA) where: Base-Base interactions energy: -970.612 where: short stacking energy: -400.875 Base-Backbone interact. energy: 6.833 local terms energy: -439.081491 where: bonds (distance) C4'-P energy: -83.558 bonds (distance) P-C4' energy: -73.302 flat angles C4'-P-C4' energy: -95.551 flat angles P-C4'-P energy: -58.574 tors. eta vs tors. theta energy: -128.097 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1602.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.960602 (E_RNA) where: Base-Base interactions energy: -902.875 where: short stacking energy: -365.914 Base-Backbone interact. energy: 1.104 local terms energy: -386.189899 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -80.348 flat angles C4'-P-C4' energy: -79.558 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -112.661 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: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1519.753356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.753356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.553356 (E_RNA) where: Base-Base interactions energy: -869.526 where: short stacking energy: -355.627 Base-Backbone interact. energy: 4.343 local terms energy: -359.370402 where: bonds (distance) C4'-P energy: -69.083 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -68.944 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -107.705 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1413.282505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.282505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.082505 (E_RNA) where: Base-Base interactions energy: -776.441 where: short stacking energy: -296.635 Base-Backbone interact. energy: -0.344 local terms energy: -350.298365 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -63.618 flat angles C4'-P-C4' energy: -76.007 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -89.631 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1960.158452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.158452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.958452 (E_RNA) where: Base-Base interactions energy: -1140.822 where: short stacking energy: -460.739 Base-Backbone interact. energy: -2.244 local terms energy: -503.892663 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -87.102 flat angles C4'-P-C4' energy: -103.712 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -158.453 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: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1958.244611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.244611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.844611 (E_RNA) where: Base-Base interactions energy: -1137.681 where: short stacking energy: -473.868 Base-Backbone interact. energy: 2.619 local terms energy: -511.782308 where: bonds (distance) C4'-P energy: -80.454 bonds (distance) P-C4' energy: -98.933 flat angles C4'-P-C4' energy: -104.192 flat angles P-C4'-P energy: -69.740 tors. eta vs tors. theta energy: -158.463 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1900.065497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.065497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.265497 (E_RNA) where: Base-Base interactions energy: -1114.611 where: short stacking energy: -465.393 Base-Backbone interact. energy: -0.401 local terms energy: -468.253458 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -101.472 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -156.053 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1874.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.918658 (E_RNA) where: Base-Base interactions energy: -1076.133 where: short stacking energy: -443.747 Base-Backbone interact. energy: -0.467 local terms energy: -486.318720 where: bonds (distance) C4'-P energy: -84.232 bonds (distance) P-C4' energy: -85.576 flat angles C4'-P-C4' energy: -104.499 flat angles P-C4'-P energy: -67.765 tors. eta vs tors. theta energy: -144.246 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1797.795523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.795523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.395523 (E_RNA) where: Base-Base interactions energy: -1018.194 where: short stacking energy: -411.370 Base-Backbone interact. energy: -1.012 local terms energy: -458.190219 where: bonds (distance) C4'-P energy: -76.621 bonds (distance) P-C4' energy: -76.886 flat angles C4'-P-C4' energy: -94.843 flat angles P-C4'-P energy: -68.253 tors. eta vs tors. theta energy: -141.587 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: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1737.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.287753 (E_RNA) where: Base-Base interactions energy: -1005.329 where: short stacking energy: -404.167 Base-Backbone interact. energy: 3.803 local terms energy: -436.762018 where: bonds (distance) C4'-P energy: -74.659 bonds (distance) P-C4' energy: -72.284 flat angles C4'-P-C4' energy: -97.762 flat angles P-C4'-P energy: -55.647 tors. eta vs tors. theta energy: -136.411 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: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1689.258039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.258039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.058039 (E_RNA) where: Base-Base interactions energy: -938.956 where: short stacking energy: -381.244 Base-Backbone interact. energy: 0.536 local terms energy: -437.637848 where: bonds (distance) C4'-P energy: -65.981 bonds (distance) P-C4' energy: -88.601 flat angles C4'-P-C4' energy: -92.240 flat angles P-C4'-P energy: -60.812 tors. eta vs tors. theta energy: -130.003 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: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1603.616560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.616560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.416560 (E_RNA) where: Base-Base interactions energy: -896.605 where: short stacking energy: -360.207 Base-Backbone interact. energy: -0.522 local terms energy: -393.289195 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -90.595 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -122.694 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1496.330519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.930519 (E_RNA) where: Base-Base interactions energy: -860.228 where: short stacking energy: -341.235 Base-Backbone interact. energy: 4.425 local terms energy: -356.127930 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -71.361 flat angles P-C4'-P energy: -47.372 tors. eta vs tors. theta energy: -107.554 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1401.040202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.040202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.440202 (E_RNA) where: Base-Base interactions energy: -753.169 where: short stacking energy: -286.124 Base-Backbone interact. energy: 1.820 local terms energy: -358.090707 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -69.208 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -81.530 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1965.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.684508 (E_RNA) where: Base-Base interactions energy: -1134.691 where: short stacking energy: -481.003 Base-Backbone interact. energy: -1.695 local terms energy: -517.298608 where: bonds (distance) C4'-P energy: -87.021 bonds (distance) P-C4' energy: -84.501 flat angles C4'-P-C4' energy: -110.995 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -161.778 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1951.914206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.914206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.314206 (E_RNA) where: Base-Base interactions energy: -1128.762 where: short stacking energy: -463.474 Base-Backbone interact. energy: -2.154 local terms energy: -502.398027 where: bonds (distance) C4'-P energy: -92.356 bonds (distance) P-C4' energy: -78.553 flat angles C4'-P-C4' energy: -112.450 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -148.474 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1894.447005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.447005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.047005 (E_RNA) where: Base-Base interactions energy: -1091.135 where: short stacking energy: -460.844 Base-Backbone interact. energy: 0.643 local terms energy: -483.555221 where: bonds (distance) C4'-P energy: -86.289 bonds (distance) P-C4' energy: -85.216 flat angles C4'-P-C4' energy: -98.512 flat angles P-C4'-P energy: -64.780 tors. eta vs tors. theta energy: -148.759 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: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1843.595591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.595591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.995591 (E_RNA) where: Base-Base interactions energy: -1051.080 where: short stacking energy: -424.279 Base-Backbone interact. energy: -1.119 local terms energy: -463.796959 where: bonds (distance) C4'-P energy: -82.850 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -99.866 flat angles P-C4'-P energy: -55.414 tors. eta vs tors. theta energy: -136.860 Dist. restrs. and SS energy: -327.600 (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: 279 Temperature: 1.100000 Total energy: -1805.130702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.130702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.730702 (E_RNA) where: Base-Base interactions energy: -1047.010 where: short stacking energy: -433.830 Base-Backbone interact. energy: -4.852 local terms energy: -441.869056 where: bonds (distance) C4'-P energy: -75.385 bonds (distance) P-C4' energy: -65.280 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -61.671 tors. eta vs tors. theta energy: -147.558 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: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1758.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.130012 (E_RNA) where: Base-Base interactions energy: -1014.112 where: short stacking energy: -386.773 Base-Backbone interact. energy: 1.216 local terms energy: -439.233908 where: bonds (distance) C4'-P energy: -77.725 bonds (distance) P-C4' energy: -77.605 flat angles C4'-P-C4' energy: -95.766 flat angles P-C4'-P energy: -61.265 tors. eta vs tors. theta energy: -126.873 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1669.294991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.694991 (E_RNA) where: Base-Base interactions energy: -925.532 where: short stacking energy: -374.600 Base-Backbone interact. energy: -0.403 local terms energy: -415.759629 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -83.385 flat angles P-C4'-P energy: -67.513 tors. eta vs tors. theta energy: -126.782 Dist. restrs. and SS energy: -327.600 (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: 279 Temperature: 1.250000 Total energy: -1616.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.104441 (E_RNA) where: Base-Base interactions energy: -901.317 where: short stacking energy: -372.266 Base-Backbone interact. energy: 1.259 local terms energy: -414.046656 where: bonds (distance) C4'-P energy: -66.703 bonds (distance) P-C4' energy: -75.233 flat angles C4'-P-C4' energy: -104.077 flat angles P-C4'-P energy: -55.587 tors. eta vs tors. theta energy: -112.447 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1486.992903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.992903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.192903 (E_RNA) where: Base-Base interactions energy: -813.600 where: short stacking energy: -319.820 Base-Backbone interact. energy: -0.513 local terms energy: -374.079817 where: bonds (distance) C4'-P energy: -79.691 bonds (distance) P-C4' energy: -64.998 flat angles C4'-P-C4' energy: -78.751 flat angles P-C4'-P energy: -53.853 tors. eta vs tors. theta energy: -96.786 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1414.421095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.221095 (E_RNA) where: Base-Base interactions energy: -772.015 where: short stacking energy: -297.322 Base-Backbone interact. energy: -0.997 local terms energy: -355.209950 where: bonds (distance) C4'-P energy: -67.852 bonds (distance) P-C4' energy: -71.819 flat angles C4'-P-C4' energy: -86.496 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -87.108 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: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1963.470783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.470783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.070783 (E_RNA) where: Base-Base interactions energy: -1144.688 where: short stacking energy: -483.702 Base-Backbone interact. energy: -0.416 local terms energy: -497.967302 where: bonds (distance) C4'-P energy: -90.815 bonds (distance) P-C4' energy: -80.380 flat angles C4'-P-C4' energy: -104.849 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -160.358 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1937.862053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.862053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.862053 (E_RNA) where: Base-Base interactions energy: -1106.639 where: short stacking energy: -464.851 Base-Backbone interact. energy: -4.863 local terms energy: -511.360623 where: bonds (distance) C4'-P energy: -92.543 bonds (distance) P-C4' energy: -90.618 flat angles C4'-P-C4' energy: -106.720 flat angles P-C4'-P energy: -68.670 tors. eta vs tors. theta energy: -152.809 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: 280 Temperature: 1.000000 Total energy: -1893.787025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.787025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.587025 (E_RNA) where: Base-Base interactions energy: -1097.784 where: short stacking energy: -432.863 Base-Backbone interact. energy: 3.906 local terms energy: -477.708181 where: bonds (distance) C4'-P energy: -81.894 bonds (distance) P-C4' energy: -88.052 flat angles C4'-P-C4' energy: -90.364 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -143.364 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1867.179629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.179629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.979629 (E_RNA) where: Base-Base interactions energy: -1089.974 where: short stacking energy: -445.465 Base-Backbone interact. energy: 0.766 local terms energy: -455.772263 where: bonds (distance) C4'-P energy: -99.345 bonds (distance) P-C4' energy: -71.235 flat angles C4'-P-C4' energy: -91.805 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -138.720 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1795.906720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.906720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.306720 (E_RNA) where: Base-Base interactions energy: -1028.397 where: short stacking energy: -420.662 Base-Backbone interact. energy: 1.126 local terms energy: -450.035704 where: bonds (distance) C4'-P energy: -79.921 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -93.825 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -132.247 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1779.857912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.857912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.057912 (E_RNA) where: Base-Base interactions energy: -1030.879 where: short stacking energy: -429.025 Base-Backbone interact. energy: 4.690 local terms energy: -445.869052 where: bonds (distance) C4'-P energy: -76.823 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -100.704 flat angles P-C4'-P energy: -59.066 tors. eta vs tors. theta energy: -138.195 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: 280 Temperature: 1.200000 Total energy: -1669.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.420111 (E_RNA) where: Base-Base interactions energy: -957.738 where: short stacking energy: -391.529 Base-Backbone interact. energy: -1.815 local terms energy: -403.868073 where: bonds (distance) C4'-P energy: -83.189 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -88.461 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -119.731 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1595.187382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.187382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.187382 (E_RNA) where: Base-Base interactions energy: -897.651 where: short stacking energy: -375.942 Base-Backbone interact. energy: -2.200 local terms energy: -389.336385 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -86.813 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -124.086 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1457.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.706731 (E_RNA) where: Base-Base interactions energy: -830.220 where: short stacking energy: -317.590 Base-Backbone interact. energy: -0.362 local terms energy: -357.124308 where: bonds (distance) C4'-P energy: -61.086 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -85.706 flat angles P-C4'-P energy: -52.805 tors. eta vs tors. theta energy: -99.288 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1353.287613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.287613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.287613 (E_RNA) where: Base-Base interactions energy: -744.503 where: short stacking energy: -291.723 Base-Backbone interact. energy: 0.635 local terms energy: -339.420172 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -53.321 tors. eta vs tors. theta energy: -76.494 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1957.600532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.600532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.400532 (E_RNA) where: Base-Base interactions energy: -1131.059 where: short stacking energy: -471.945 Base-Backbone interact. energy: -0.551 local terms energy: -494.790219 where: bonds (distance) C4'-P energy: -77.774 bonds (distance) P-C4' energy: -90.561 flat angles C4'-P-C4' energy: -103.789 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -159.519 Dist. restrs. and SS energy: -331.200 (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: 281 Temperature: 0.950000 Total energy: -1925.876963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.876963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.676963 (E_RNA) where: Base-Base interactions energy: -1118.888 where: short stacking energy: -461.456 Base-Backbone interact. energy: -1.020 local terms energy: -474.768867 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -83.329 flat angles C4'-P-C4' energy: -92.068 flat angles P-C4'-P energy: -68.157 tors. eta vs tors. theta energy: -146.694 Dist. restrs. and SS energy: -331.200 (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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1947.152532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.152532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.352532 (E_RNA) where: Base-Base interactions energy: -1134.383 where: short stacking energy: -468.222 Base-Backbone interact. energy: 0.814 local terms energy: -487.783107 where: bonds (distance) C4'-P energy: -77.141 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -104.054 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -150.616 Dist. restrs. and SS energy: -325.800 (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: 281 Temperature: 1.050000 Total energy: -1856.290190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.290190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.890190 (E_RNA) where: Base-Base interactions energy: -1062.252 where: short stacking energy: -437.281 Base-Backbone interact. energy: -1.969 local terms energy: -480.669660 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -81.864 flat angles C4'-P-C4' energy: -109.978 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -144.210 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: 281 Temperature: 1.100000 Total energy: -1814.116652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.116652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.916652 (E_RNA) where: Base-Base interactions energy: -1019.392 where: short stacking energy: -430.977 Base-Backbone interact. energy: -0.860 local terms energy: -462.665036 where: bonds (distance) C4'-P energy: -81.527 bonds (distance) P-C4' energy: -82.618 flat angles C4'-P-C4' energy: -97.840 flat angles P-C4'-P energy: -58.939 tors. eta vs tors. theta energy: -141.742 Dist. restrs. and SS energy: -331.200 (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: 281 Temperature: 1.150000 Total energy: -1770.026108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.026108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.626108 (E_RNA) where: Base-Base interactions energy: -1011.943 where: short stacking energy: -425.840 Base-Backbone interact. energy: -0.223 local terms energy: -437.460039 where: bonds (distance) C4'-P energy: -82.270 bonds (distance) P-C4' energy: -71.890 flat angles C4'-P-C4' energy: -92.475 flat angles P-C4'-P energy: -52.548 tors. eta vs tors. theta energy: -138.278 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1706.357145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.357145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.157145 (E_RNA) where: Base-Base interactions energy: -954.040 where: short stacking energy: -386.563 Base-Backbone interact. energy: -0.710 local terms energy: -438.407972 where: bonds (distance) C4'-P energy: -74.099 bonds (distance) P-C4' energy: -87.760 flat angles C4'-P-C4' energy: -86.768 flat angles P-C4'-P energy: -56.380 tors. eta vs tors. theta energy: -133.400 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1565.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.195569 (E_RNA) where: Base-Base interactions energy: -870.060 where: short stacking energy: -341.243 Base-Backbone interact. energy: 0.534 local terms energy: -395.669888 where: bonds (distance) C4'-P energy: -74.826 bonds (distance) P-C4' energy: -78.034 flat angles C4'-P-C4' energy: -69.693 flat angles P-C4'-P energy: -60.604 tors. eta vs tors. theta energy: -112.513 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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1461.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.325694 (E_RNA) where: Base-Base interactions energy: -807.336 where: short stacking energy: -309.909 Base-Backbone interact. energy: -0.956 local terms energy: -374.033513 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -72.996 flat angles C4'-P-C4' energy: -81.585 flat angles P-C4'-P energy: -61.514 tors. eta vs tors. theta energy: -93.008 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: 281 Temperature: 1.350000 Total energy: -1389.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.681178 (E_RNA) where: Base-Base interactions energy: -757.911 where: short stacking energy: -306.908 Base-Backbone interact. energy: -2.537 local terms energy: -355.233831 where: bonds (distance) C4'-P energy: -59.996 bonds (distance) P-C4' energy: -78.595 flat angles C4'-P-C4' energy: -69.853 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -92.265 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: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1983.511655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.511655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.111655 (E_RNA) where: Base-Base interactions energy: -1146.487 where: short stacking energy: -476.229 Base-Backbone interact. energy: -0.927 local terms energy: -515.697177 where: bonds (distance) C4'-P energy: -93.202 bonds (distance) P-C4' energy: -91.697 flat angles C4'-P-C4' energy: -98.726 flat angles P-C4'-P energy: -73.702 tors. eta vs tors. theta energy: -158.371 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: 282 Temperature: 0.950000 Total energy: -1918.028595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.028595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.428595 (E_RNA) where: Base-Base interactions energy: -1105.676 where: short stacking energy: -469.428 Base-Backbone interact. energy: -0.702 local terms energy: -502.050478 where: bonds (distance) C4'-P energy: -95.901 bonds (distance) P-C4' energy: -85.252 flat angles C4'-P-C4' energy: -99.950 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -149.425 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1918.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.141895 (E_RNA) where: Base-Base interactions energy: -1103.425 where: short stacking energy: -446.129 Base-Backbone interact. energy: 0.796 local terms energy: -484.512884 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -82.990 flat angles C4'-P-C4' energy: -96.822 flat angles P-C4'-P energy: -72.396 tors. eta vs tors. theta energy: -156.384 Dist. restrs. and SS energy: -331.200 (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: 282 Temperature: 1.050000 Total energy: -1830.076684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.076684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.876684 (E_RNA) where: Base-Base interactions energy: -1046.818 where: short stacking energy: -435.568 Base-Backbone interact. energy: -2.102 local terms energy: -458.956661 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -81.158 flat angles C4'-P-C4' energy: -100.137 flat angles P-C4'-P energy: -64.225 tors. eta vs tors. theta energy: -146.175 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: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1796.636088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.636088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.636088 (E_RNA) where: Base-Base interactions energy: -1020.291 where: short stacking energy: -405.313 Base-Backbone interact. energy: -1.367 local terms energy: -459.977992 where: bonds (distance) C4'-P energy: -82.428 bonds (distance) P-C4' energy: -82.486 flat angles C4'-P-C4' energy: -92.102 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -141.506 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1737.579780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.579780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.779780 (E_RNA) where: Base-Base interactions energy: -1003.212 where: short stacking energy: -409.035 Base-Backbone interact. energy: 5.199 local terms energy: -440.766590 where: bonds (distance) C4'-P energy: -69.394 bonds (distance) P-C4' energy: -76.934 flat angles C4'-P-C4' energy: -90.760 flat angles P-C4'-P energy: -70.677 tors. eta vs tors. theta energy: -133.000 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: 282 Temperature: 1.200000 Total energy: -1725.730335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.730335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.130335 (E_RNA) where: Base-Base interactions energy: -972.193 where: short stacking energy: -386.476 Base-Backbone interact. energy: -0.300 local terms energy: -434.637527 where: bonds (distance) C4'-P energy: -86.173 bonds (distance) P-C4' energy: -74.964 flat angles C4'-P-C4' energy: -83.349 flat angles P-C4'-P energy: -62.785 tors. eta vs tors. theta energy: -127.366 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1598.270952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.270952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.870952 (E_RNA) where: Base-Base interactions energy: -891.583 where: short stacking energy: -358.055 Base-Backbone interact. energy: -1.052 local terms energy: -385.236518 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -83.865 flat angles P-C4'-P energy: -47.996 tors. eta vs tors. theta energy: -115.386 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1491.563238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.563238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.763238 (E_RNA) where: Base-Base interactions energy: -841.817 where: short stacking energy: -320.800 Base-Backbone interact. energy: -0.056 local terms energy: -359.890960 where: bonds (distance) C4'-P energy: -63.987 bonds (distance) P-C4' energy: -70.380 flat angles C4'-P-C4' energy: -73.514 flat angles P-C4'-P energy: -48.653 tors. eta vs tors. theta energy: -103.356 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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1380.004166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.004166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.404166 (E_RNA) where: Base-Base interactions energy: -758.979 where: short stacking energy: -280.047 Base-Backbone interact. energy: -0.624 local terms energy: -337.801072 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -78.658 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -77.745 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2008.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.660178 (E_RNA) where: Base-Base interactions energy: -1156.753 where: short stacking energy: -486.775 Base-Backbone interact. energy: -0.580 local terms energy: -520.327184 where: bonds (distance) C4'-P energy: -82.788 bonds (distance) P-C4' energy: -98.668 flat angles C4'-P-C4' energy: -103.990 flat angles P-C4'-P energy: -75.231 tors. eta vs tors. theta energy: -159.651 Dist. restrs. and SS energy: -331.200 (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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1895.761040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.761040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.961040 (E_RNA) where: Base-Base interactions energy: -1101.307 where: short stacking energy: -439.105 Base-Backbone interact. energy: -0.075 local terms energy: -486.579027 where: bonds (distance) C4'-P energy: -85.533 bonds (distance) P-C4' energy: -87.496 flat angles C4'-P-C4' energy: -95.262 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -142.735 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: 283 Temperature: 1.000000 Total energy: -1887.037943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.037943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.237943 (E_RNA) where: Base-Base interactions energy: -1097.878 where: short stacking energy: -439.853 Base-Backbone interact. energy: -1.194 local terms energy: -471.165297 where: bonds (distance) C4'-P energy: -78.729 bonds (distance) P-C4' energy: -85.172 flat angles C4'-P-C4' energy: -88.874 flat angles P-C4'-P energy: -68.620 tors. eta vs tors. theta energy: -149.769 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1812.438737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.438737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.638737 (E_RNA) where: Base-Base interactions energy: -1034.944 where: short stacking energy: -430.182 Base-Backbone interact. energy: -0.916 local terms energy: -468.778568 where: bonds (distance) C4'-P energy: -75.634 bonds (distance) P-C4' energy: -78.256 flat angles C4'-P-C4' energy: -99.483 flat angles P-C4'-P energy: -70.723 tors. eta vs tors. theta energy: -144.682 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: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1804.772944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.772944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.972944 (E_RNA) where: Base-Base interactions energy: -1013.815 where: short stacking energy: -416.460 Base-Backbone interact. energy: -4.452 local terms energy: -469.705585 where: bonds (distance) C4'-P energy: -79.184 bonds (distance) P-C4' energy: -90.594 flat angles C4'-P-C4' energy: -102.676 flat angles P-C4'-P energy: -71.610 tors. eta vs tors. theta energy: -125.642 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1735.327028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.327028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.327028 (E_RNA) where: Base-Base interactions energy: -1018.180 where: short stacking energy: -414.700 Base-Backbone interact. energy: 5.172 local terms energy: -434.318501 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -83.829 flat angles C4'-P-C4' energy: -87.933 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -123.492 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: 283 Temperature: 1.200000 Total energy: -1716.033051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.833051 (E_RNA) where: Base-Base interactions energy: -983.986 where: short stacking energy: -407.336 Base-Backbone interact. energy: -1.425 local terms energy: -426.421799 where: bonds (distance) C4'-P energy: -73.712 bonds (distance) P-C4' energy: -81.998 flat angles C4'-P-C4' energy: -81.933 flat angles P-C4'-P energy: -57.993 tors. eta vs tors. theta energy: -130.786 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: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1602.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.371640 (E_RNA) where: Base-Base interactions energy: -877.856 where: short stacking energy: -360.486 Base-Backbone interact. energy: -2.204 local terms energy: -404.312151 where: bonds (distance) C4'-P energy: -91.759 bonds (distance) P-C4' energy: -77.184 flat angles C4'-P-C4' energy: -77.844 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -110.237 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1520.793561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.793561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.993561 (E_RNA) where: Base-Base interactions energy: -852.947 where: short stacking energy: -353.626 Base-Backbone interact. energy: 0.230 local terms energy: -369.276711 where: bonds (distance) C4'-P energy: -60.809 bonds (distance) P-C4' energy: -61.196 flat angles C4'-P-C4' energy: -75.199 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -125.728 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1369.812037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.812037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.812037 (E_RNA) where: Base-Base interactions energy: -761.362 where: short stacking energy: -294.394 Base-Backbone interact. energy: -0.669 local terms energy: -328.780174 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -85.394 flat angles P-C4'-P energy: -53.211 tors. eta vs tors. theta energy: -76.640 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: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1989.774404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.774404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.374404 (E_RNA) where: Base-Base interactions energy: -1148.937 where: short stacking energy: -479.813 Base-Backbone interact. energy: -2.170 local terms energy: -518.266617 where: bonds (distance) C4'-P energy: -93.641 bonds (distance) P-C4' energy: -92.550 flat angles C4'-P-C4' energy: -104.330 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -162.280 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: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1937.847026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.847026 (E_RNA) where: Base-Base interactions energy: -1115.410 where: short stacking energy: -471.728 Base-Backbone interact. energy: -3.825 local terms energy: -494.612756 where: bonds (distance) C4'-P energy: -72.784 bonds (distance) P-C4' energy: -89.587 flat angles C4'-P-C4' energy: -103.666 flat angles P-C4'-P energy: -72.473 tors. eta vs tors. theta energy: -156.103 Dist. restrs. and SS energy: -324.000 (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: 284 Temperature: 1.000000 Total energy: -1876.319014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.119014 (E_RNA) where: Base-Base interactions energy: -1062.929 where: short stacking energy: -443.517 Base-Backbone interact. energy: -0.534 local terms energy: -481.655518 where: bonds (distance) C4'-P energy: -77.547 bonds (distance) P-C4' energy: -84.182 flat angles C4'-P-C4' energy: -97.772 flat angles P-C4'-P energy: -73.041 tors. eta vs tors. theta energy: -149.113 Dist. restrs. and SS energy: -331.200 (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: 284 Temperature: 1.050000 Total energy: -1841.519724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.519724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.519724 (E_RNA) where: Base-Base interactions energy: -1038.183 where: short stacking energy: -423.086 Base-Backbone interact. energy: 0.162 local terms energy: -479.498144 where: bonds (distance) C4'-P energy: -82.146 bonds (distance) P-C4' energy: -82.914 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -72.698 tors. eta vs tors. theta energy: -139.791 Dist. restrs. and SS energy: -324.000 (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: 284 Temperature: 1.100000 Total energy: -1768.805541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.805541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.405541 (E_RNA) where: Base-Base interactions energy: -1020.153 where: short stacking energy: -380.430 Base-Backbone interact. energy: -1.992 local terms energy: -435.260485 where: bonds (distance) C4'-P energy: -82.366 bonds (distance) P-C4' energy: -79.842 flat angles C4'-P-C4' energy: -93.022 flat angles P-C4'-P energy: -53.349 tors. eta vs tors. theta energy: -126.682 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1761.630690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.630690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.830690 (E_RNA) where: Base-Base interactions energy: -998.735 where: short stacking energy: -435.890 Base-Backbone interact. energy: -3.707 local terms energy: -451.388561 where: bonds (distance) C4'-P energy: -79.248 bonds (distance) P-C4' energy: -90.721 flat angles C4'-P-C4' energy: -89.862 flat angles P-C4'-P energy: -53.002 tors. eta vs tors. theta energy: -138.554 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: 284 Temperature: 1.200000 Total energy: -1706.278492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.278492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.478492 (E_RNA) where: Base-Base interactions energy: -981.485 where: short stacking energy: -411.005 Base-Backbone interact. energy: 3.184 local terms energy: -429.177415 where: bonds (distance) C4'-P energy: -75.846 bonds (distance) P-C4' energy: -67.606 flat angles C4'-P-C4' energy: -90.049 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -134.519 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1603.824945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.824945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.824945 (E_RNA) where: Base-Base interactions energy: -895.129 where: short stacking energy: -347.924 Base-Backbone interact. energy: 0.803 local terms energy: -403.499218 where: bonds (distance) C4'-P energy: -81.702 bonds (distance) P-C4' energy: -79.075 flat angles C4'-P-C4' energy: -74.717 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -113.624 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: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1484.598561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.598561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.598561 (E_RNA) where: Base-Base interactions energy: -841.782 where: short stacking energy: -320.420 Base-Backbone interact. energy: 3.084 local terms energy: -348.899995 where: bonds (distance) C4'-P energy: -70.415 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -98.764 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1370.542884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.542884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.142884 (E_RNA) where: Base-Base interactions energy: -741.117 where: short stacking energy: -295.747 Base-Backbone interact. energy: 2.954 local terms energy: -347.979645 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -77.553 flat angles C4'-P-C4' energy: -66.970 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -92.839 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1977.306336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.306336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.906336 (E_RNA) where: Base-Base interactions energy: -1169.285 where: short stacking energy: -494.031 Base-Backbone interact. energy: -0.540 local terms energy: -505.081738 where: bonds (distance) C4'-P energy: -88.719 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -100.611 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -166.608 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1959.250215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.250215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.250215 (E_RNA) where: Base-Base interactions energy: -1147.961 where: short stacking energy: -476.827 Base-Backbone interact. energy: -3.387 local terms energy: -492.901668 where: bonds (distance) C4'-P energy: -75.958 bonds (distance) P-C4' energy: -87.998 flat angles C4'-P-C4' energy: -106.811 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -152.875 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: 285 Temperature: 1.000000 Total energy: -1855.268855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.268855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.668855 (E_RNA) where: Base-Base interactions energy: -1060.850 where: short stacking energy: -439.873 Base-Backbone interact. energy: 0.791 local terms energy: -467.609416 where: bonds (distance) C4'-P energy: -77.476 bonds (distance) P-C4' energy: -90.793 flat angles C4'-P-C4' energy: -90.207 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -139.112 Dist. restrs. and SS energy: -327.600 (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: 285 Temperature: 1.050000 Total energy: -1825.217484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.217484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.217484 (E_RNA) where: Base-Base interactions energy: -1056.012 where: short stacking energy: -433.925 Base-Backbone interact. energy: 0.040 local terms energy: -454.245985 where: bonds (distance) C4'-P energy: -79.292 bonds (distance) P-C4' energy: -81.000 flat angles C4'-P-C4' energy: -92.195 flat angles P-C4'-P energy: -61.535 tors. eta vs tors. theta energy: -140.223 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1758.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.552867 (E_RNA) where: Base-Base interactions energy: -1008.572 where: short stacking energy: -399.996 Base-Backbone interact. energy: -1.344 local terms energy: -456.637452 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -75.908 flat angles C4'-P-C4' energy: -92.875 flat angles P-C4'-P energy: -66.467 tors. eta vs tors. theta energy: -132.717 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: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1745.387558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.387558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.187558 (E_RNA) where: Base-Base interactions energy: -985.112 where: short stacking energy: -403.701 Base-Backbone interact. energy: -1.815 local terms energy: -436.260241 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -83.376 flat angles C4'-P-C4' energy: -97.821 flat angles P-C4'-P energy: -70.672 tors. eta vs tors. theta energy: -120.845 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: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1712.003777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.003777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.003777 (E_RNA) where: Base-Base interactions energy: -954.022 where: short stacking energy: -379.991 Base-Backbone interact. energy: -1.646 local terms energy: -459.335538 where: bonds (distance) C4'-P energy: -75.639 bonds (distance) P-C4' energy: -77.477 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -78.042 tors. eta vs tors. theta energy: -136.077 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1609.979322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.979322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.379322 (E_RNA) where: Base-Base interactions energy: -884.478 where: short stacking energy: -351.674 Base-Backbone interact. energy: -1.608 local terms energy: -405.292401 where: bonds (distance) C4'-P energy: -67.947 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -89.569 flat angles P-C4'-P energy: -63.534 tors. eta vs tors. theta energy: -116.511 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1500.807768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.807768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.407768 (E_RNA) where: Base-Base interactions energy: -814.164 where: short stacking energy: -336.560 Base-Backbone interact. energy: 1.975 local terms energy: -386.219477 where: bonds (distance) C4'-P energy: -80.572 bonds (distance) P-C4' energy: -71.127 flat angles C4'-P-C4' energy: -85.329 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -99.256 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1363.374488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.374488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.774488 (E_RNA) where: Base-Base interactions energy: -753.596 where: short stacking energy: -291.771 Base-Backbone interact. energy: -1.306 local terms energy: -325.872293 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -70.735 flat angles C4'-P-C4' energy: -71.524 flat angles P-C4'-P energy: -45.439 tors. eta vs tors. theta energy: -82.469 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1993.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.599999 (E_RNA) where: Base-Base interactions energy: -1150.841 where: short stacking energy: -484.713 Base-Backbone interact. energy: -0.557 local terms energy: -532.201822 where: bonds (distance) C4'-P energy: -92.758 bonds (distance) P-C4' energy: -86.915 flat angles C4'-P-C4' energy: -114.317 flat angles P-C4'-P energy: -77.214 tors. eta vs tors. theta energy: -160.998 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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1943.031182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.031182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.231182 (E_RNA) where: Base-Base interactions energy: -1159.998 where: short stacking energy: -459.355 Base-Backbone interact. energy: 0.928 local terms energy: -476.160664 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -82.820 flat angles C4'-P-C4' energy: -95.380 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -150.499 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: 286 Temperature: 1.000000 Total energy: -1881.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.031006 (E_RNA) where: Base-Base interactions energy: -1086.746 where: short stacking energy: -437.929 Base-Backbone interact. energy: 0.758 local terms energy: -470.042485 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -84.337 flat angles C4'-P-C4' energy: -90.327 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -146.759 Dist. restrs. and SS energy: -325.800 (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: 286 Temperature: 1.050000 Total energy: -1814.322007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.322007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.922007 (E_RNA) where: Base-Base interactions energy: -1022.648 where: short stacking energy: -424.772 Base-Backbone interact. energy: 2.822 local terms energy: -483.096297 where: bonds (distance) C4'-P energy: -89.073 bonds (distance) P-C4' energy: -87.823 flat angles C4'-P-C4' energy: -99.382 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -141.880 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1763.057766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.057766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.657766 (E_RNA) where: Base-Base interactions energy: -1033.653 where: short stacking energy: -416.692 Base-Backbone interact. energy: -1.051 local terms energy: -434.954001 where: bonds (distance) C4'-P energy: -81.892 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -89.748 flat angles P-C4'-P energy: -62.604 tors. eta vs tors. theta energy: -134.931 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1725.207774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.207774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.607774 (E_RNA) where: Base-Base interactions energy: -972.127 where: short stacking energy: -397.253 Base-Backbone interact. energy: -1.551 local terms energy: -450.929325 where: bonds (distance) C4'-P energy: -69.955 bonds (distance) P-C4' energy: -81.198 flat angles C4'-P-C4' energy: -97.426 flat angles P-C4'-P energy: -63.770 tors. eta vs tors. theta energy: -138.580 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1732.209760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.209760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.809760 (E_RNA) where: Base-Base interactions energy: -994.881 where: short stacking energy: -393.699 Base-Backbone interact. energy: 2.423 local terms energy: -437.351556 where: bonds (distance) C4'-P energy: -71.341 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -94.039 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -139.229 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: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1619.097045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.097045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.297045 (E_RNA) where: Base-Base interactions energy: -898.769 where: short stacking energy: -366.089 Base-Backbone interact. energy: -1.570 local terms energy: -410.957509 where: bonds (distance) C4'-P energy: -74.382 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -89.384 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -130.000 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1490.878750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.878750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.278750 (E_RNA) where: Base-Base interactions energy: -806.966 where: short stacking energy: -318.388 Base-Backbone interact. energy: -0.827 local terms energy: -382.485343 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -83.272 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -108.517 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1376.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.809941 (E_RNA) where: Base-Base interactions energy: -758.192 where: short stacking energy: -285.432 Base-Backbone interact. energy: -1.081 local terms energy: -329.537148 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -72.677 flat angles P-C4'-P energy: -53.728 tors. eta vs tors. theta energy: -80.179 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1982.920878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.920878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.920878 (E_RNA) where: Base-Base interactions energy: -1169.416 where: short stacking energy: -482.509 Base-Backbone interact. energy: -0.490 local terms energy: -498.014429 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -85.493 flat angles C4'-P-C4' energy: -102.920 flat angles P-C4'-P energy: -68.866 tors. eta vs tors. theta energy: -161.688 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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1945.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.975243 (E_RNA) where: Base-Base interactions energy: -1122.545 where: short stacking energy: -470.283 Base-Backbone interact. energy: -1.250 local terms energy: -507.180561 where: bonds (distance) C4'-P energy: -89.458 bonds (distance) P-C4' energy: -94.515 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -150.898 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: 287 Temperature: 1.000000 Total energy: -1874.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.704180 (E_RNA) where: Base-Base interactions energy: -1073.231 where: short stacking energy: -439.185 Base-Backbone interact. energy: -0.850 local terms energy: -479.623217 where: bonds (distance) C4'-P energy: -72.385 bonds (distance) P-C4' energy: -87.630 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -147.306 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: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1799.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.538473 (E_RNA) where: Base-Base interactions energy: -1038.957 where: short stacking energy: -415.461 Base-Backbone interact. energy: 0.227 local terms energy: -467.807736 where: bonds (distance) C4'-P energy: -74.932 bonds (distance) P-C4' energy: -81.813 flat angles C4'-P-C4' energy: -101.429 flat angles P-C4'-P energy: -67.255 tors. eta vs tors. theta energy: -142.378 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1816.679963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.679963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.279963 (E_RNA) where: Base-Base interactions energy: -1039.014 where: short stacking energy: -420.163 Base-Backbone interact. energy: 1.767 local terms energy: -450.032139 where: bonds (distance) C4'-P energy: -82.811 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -101.094 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -132.365 Dist. restrs. and SS energy: -329.400 (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: 287 Temperature: 1.150000 Total energy: -1766.589475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.589475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.789475 (E_RNA) where: Base-Base interactions energy: -1001.952 where: short stacking energy: -405.469 Base-Backbone interact. energy: -2.552 local terms energy: -436.284784 where: bonds (distance) C4'-P energy: -79.667 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -91.710 flat angles P-C4'-P energy: -62.963 tors. eta vs tors. theta energy: -134.230 Dist. restrs. and SS energy: -325.800 (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: 287 Temperature: 1.200000 Total energy: -1710.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.487614 (E_RNA) where: Base-Base interactions energy: -998.617 where: short stacking energy: -396.960 Base-Backbone interact. energy: -0.673 local terms energy: -427.198326 where: bonds (distance) C4'-P energy: -78.809 bonds (distance) P-C4' energy: -77.196 flat angles C4'-P-C4' energy: -82.925 flat angles P-C4'-P energy: -58.851 tors. eta vs tors. theta energy: -129.417 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1611.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.382142 (E_RNA) where: Base-Base interactions energy: -889.314 where: short stacking energy: -370.961 Base-Backbone interact. energy: -0.351 local terms energy: -410.716466 where: bonds (distance) C4'-P energy: -73.441 bonds (distance) P-C4' energy: -71.060 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -120.655 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1521.325188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.325188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.525188 (E_RNA) where: Base-Base interactions energy: -842.183 where: short stacking energy: -307.842 Base-Backbone interact. energy: -1.483 local terms energy: -369.859159 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -70.868 flat angles C4'-P-C4' energy: -73.111 flat angles P-C4'-P energy: -50.046 tors. eta vs tors. theta energy: -111.151 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1403.727680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.727680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.527680 (E_RNA) where: Base-Base interactions energy: -767.287 where: short stacking energy: -293.210 Base-Backbone interact. energy: -1.190 local terms energy: -358.050559 where: bonds (distance) C4'-P energy: -68.687 bonds (distance) P-C4' energy: -83.270 flat angles C4'-P-C4' energy: -68.480 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -99.117 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1997.210761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.210761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.210761 (E_RNA) where: Base-Base interactions energy: -1166.846 where: short stacking energy: -491.135 Base-Backbone interact. energy: -0.665 local terms energy: -514.699070 where: bonds (distance) C4'-P energy: -87.930 bonds (distance) P-C4' energy: -88.152 flat angles C4'-P-C4' energy: -102.539 flat angles P-C4'-P energy: -70.865 tors. eta vs tors. theta energy: -165.213 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1930.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.840973 (E_RNA) where: Base-Base interactions energy: -1109.288 where: short stacking energy: -459.162 Base-Backbone interact. energy: -1.883 local terms energy: -496.670067 where: bonds (distance) C4'-P energy: -84.254 bonds (distance) P-C4' energy: -92.566 flat angles C4'-P-C4' energy: -100.833 flat angles P-C4'-P energy: -73.743 tors. eta vs tors. theta energy: -145.273 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: 288 Temperature: 1.000000 Total energy: -1897.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.934729 (E_RNA) where: Base-Base interactions energy: -1093.987 where: short stacking energy: -448.075 Base-Backbone interact. energy: 2.026 local terms energy: -479.973252 where: bonds (distance) C4'-P energy: -89.643 bonds (distance) P-C4' energy: -87.952 flat angles C4'-P-C4' energy: -98.028 flat angles P-C4'-P energy: -62.017 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: -325.800 (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: 288 Temperature: 1.050000 Total energy: -1805.937385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.937385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.937385 (E_RNA) where: Base-Base interactions energy: -1043.688 where: short stacking energy: -433.535 Base-Backbone interact. energy: -0.186 local terms energy: -456.063121 where: bonds (distance) C4'-P energy: -72.947 bonds (distance) P-C4' energy: -75.256 flat angles C4'-P-C4' energy: -100.081 flat angles P-C4'-P energy: -65.103 tors. eta vs tors. theta energy: -142.676 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1784.414955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.414955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.414955 (E_RNA) where: Base-Base interactions energy: -1044.093 where: short stacking energy: -403.854 Base-Backbone interact. energy: 1.378 local terms energy: -444.700067 where: bonds (distance) C4'-P energy: -84.771 bonds (distance) P-C4' energy: -71.659 flat angles C4'-P-C4' energy: -96.704 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -129.632 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: 288 Temperature: 1.150000 Total energy: -1734.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.277912 (E_RNA) where: Base-Base interactions energy: -991.319 where: short stacking energy: -397.027 Base-Backbone interact. energy: 0.996 local terms energy: -437.954922 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -88.533 flat angles C4'-P-C4' energy: -91.302 flat angles P-C4'-P energy: -49.952 tors. eta vs tors. theta energy: -135.963 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1757.742562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.742562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.342562 (E_RNA) where: Base-Base interactions energy: -997.951 where: short stacking energy: -397.894 Base-Backbone interact. energy: -0.638 local terms energy: -438.753206 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -82.703 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -65.409 tors. eta vs tors. theta energy: -137.673 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1575.892796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.892796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.092796 (E_RNA) where: Base-Base interactions energy: -886.686 where: short stacking energy: -326.508 Base-Backbone interact. energy: 0.689 local terms energy: -391.096234 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -72.617 flat angles C4'-P-C4' energy: -77.458 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -120.323 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1522.233579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.233579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.633579 (E_RNA) where: Base-Base interactions energy: -849.419 where: short stacking energy: -332.459 Base-Backbone interact. energy: -0.799 local terms energy: -380.415725 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -85.007 flat angles P-C4'-P energy: -65.286 tors. eta vs tors. theta energy: -103.936 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1416.334926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.334926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.534926 (E_RNA) where: Base-Base interactions energy: -800.967 where: short stacking energy: -313.184 Base-Backbone interact. energy: -1.182 local terms energy: -333.386307 where: bonds (distance) C4'-P energy: -56.473 bonds (distance) P-C4' energy: -51.977 flat angles C4'-P-C4' energy: -91.517 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -92.803 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1986.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.283088 (E_RNA) where: Base-Base interactions energy: -1155.075 where: short stacking energy: -492.852 Base-Backbone interact. energy: -0.420 local terms energy: -515.787851 where: bonds (distance) C4'-P energy: -90.467 bonds (distance) P-C4' energy: -82.333 flat angles C4'-P-C4' energy: -105.948 flat angles P-C4'-P energy: -69.414 tors. eta vs tors. theta energy: -167.626 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: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1970.059900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.059900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.659900 (E_RNA) where: Base-Base interactions energy: -1137.793 where: short stacking energy: -473.265 Base-Backbone interact. energy: -2.839 local terms energy: -509.027988 where: bonds (distance) C4'-P energy: -89.033 bonds (distance) P-C4' energy: -86.208 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -78.922 tors. eta vs tors. theta energy: -151.951 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1911.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.153248 (E_RNA) where: Base-Base interactions energy: -1101.770 where: short stacking energy: -441.467 Base-Backbone interact. energy: -0.465 local terms energy: -493.918177 where: bonds (distance) C4'-P energy: -83.846 bonds (distance) P-C4' energy: -87.104 flat angles C4'-P-C4' energy: -102.057 flat angles P-C4'-P energy: -67.382 tors. eta vs tors. theta energy: -153.529 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1811.332065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.332065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.932065 (E_RNA) where: Base-Base interactions energy: -1052.709 where: short stacking energy: -424.903 Base-Backbone interact. energy: -0.690 local terms energy: -446.533762 where: bonds (distance) C4'-P energy: -76.593 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -96.284 flat angles P-C4'-P energy: -50.583 tors. eta vs tors. theta energy: -144.021 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1799.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.538010 (E_RNA) where: Base-Base interactions energy: -1027.287 where: short stacking energy: -417.169 Base-Backbone interact. energy: 7.412 local terms energy: -477.662718 where: bonds (distance) C4'-P energy: -79.985 bonds (distance) P-C4' energy: -80.169 flat angles C4'-P-C4' energy: -103.850 flat angles P-C4'-P energy: -70.550 tors. eta vs tors. theta energy: -143.109 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1766.811574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.811574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.211574 (E_RNA) where: Base-Base interactions energy: -1002.129 where: short stacking energy: -415.760 Base-Backbone interact. energy: -3.232 local terms energy: -451.849973 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -63.799 flat angles C4'-P-C4' energy: -106.738 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -135.277 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: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1719.735739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.735739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.535739 (E_RNA) where: Base-Base interactions energy: -973.369 where: short stacking energy: -390.070 Base-Backbone interact. energy: 2.234 local terms energy: -435.401012 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -89.573 flat angles P-C4'-P energy: -57.623 tors. eta vs tors. theta energy: -133.158 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1564.719723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.719723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.519723 (E_RNA) where: Base-Base interactions energy: -860.531 where: short stacking energy: -334.673 Base-Backbone interact. energy: -0.565 local terms energy: -408.424419 where: bonds (distance) C4'-P energy: -71.365 bonds (distance) P-C4' energy: -94.137 flat angles C4'-P-C4' energy: -86.214 flat angles P-C4'-P energy: -55.775 tors. eta vs tors. theta energy: -100.932 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: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1557.929658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.129658 (E_RNA) where: Base-Base interactions energy: -851.010 where: short stacking energy: -329.250 Base-Backbone interact. energy: -2.149 local terms energy: -405.969971 where: bonds (distance) C4'-P energy: -91.064 bonds (distance) P-C4' energy: -75.616 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -106.313 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1401.538101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.538101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.938101 (E_RNA) where: Base-Base interactions energy: -790.441 where: short stacking energy: -284.150 Base-Backbone interact. energy: -0.948 local terms energy: -327.548420 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -67.319 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -67.152 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: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1984.978523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.978523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.578523 (E_RNA) where: Base-Base interactions energy: -1163.150 where: short stacking energy: -468.552 Base-Backbone interact. energy: -0.421 local terms energy: -510.007655 where: bonds (distance) C4'-P energy: -89.415 bonds (distance) P-C4' energy: -92.835 flat angles C4'-P-C4' energy: -106.763 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -153.318 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: 290 Temperature: 0.950000 Total energy: -1944.168991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.168991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.768991 (E_RNA) where: Base-Base interactions energy: -1140.973 where: short stacking energy: -460.583 Base-Backbone interact. energy: -0.771 local terms energy: -491.024207 where: bonds (distance) C4'-P energy: -89.189 bonds (distance) P-C4' energy: -81.292 flat angles C4'-P-C4' energy: -101.484 flat angles P-C4'-P energy: -64.711 tors. eta vs tors. theta energy: -154.349 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: 290 Temperature: 1.000000 Total energy: -1919.216595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.216595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.616595 (E_RNA) where: Base-Base interactions energy: -1113.759 where: short stacking energy: -452.413 Base-Backbone interact. energy: -1.459 local terms energy: -485.398526 where: bonds (distance) C4'-P energy: -96.169 bonds (distance) P-C4' energy: -73.129 flat angles C4'-P-C4' energy: -100.469 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -145.222 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1812.803495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.803495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.603495 (E_RNA) where: Base-Base interactions energy: -1040.547 where: short stacking energy: -425.010 Base-Backbone interact. energy: 2.854 local terms energy: -470.910589 where: bonds (distance) C4'-P energy: -88.520 bonds (distance) P-C4' energy: -75.566 flat angles C4'-P-C4' energy: -100.042 flat angles P-C4'-P energy: -59.744 tors. eta vs tors. theta energy: -147.039 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1803.603351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.603351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.403351 (E_RNA) where: Base-Base interactions energy: -1013.117 where: short stacking energy: -419.782 Base-Backbone interact. energy: -0.410 local terms energy: -458.876019 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -83.484 flat angles C4'-P-C4' energy: -102.713 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -141.087 Dist. restrs. and SS energy: -331.200 (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: 290 Temperature: 1.150000 Total energy: -1748.355784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.355784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.555784 (E_RNA) where: Base-Base interactions energy: -1012.857 where: short stacking energy: -407.580 Base-Backbone interact. energy: -0.029 local terms energy: -436.669800 where: bonds (distance) C4'-P energy: -67.196 bonds (distance) P-C4' energy: -77.491 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -54.100 tors. eta vs tors. theta energy: -141.254 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: 290 Temperature: 1.200000 Total energy: -1729.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.616199 (E_RNA) where: Base-Base interactions energy: -973.299 where: short stacking energy: -390.822 Base-Backbone interact. energy: 1.684 local terms energy: -446.001443 where: bonds (distance) C4'-P energy: -69.470 bonds (distance) P-C4' energy: -78.950 flat angles C4'-P-C4' energy: -95.316 flat angles P-C4'-P energy: -68.886 tors. eta vs tors. theta energy: -133.379 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1555.524337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.524337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.124337 (E_RNA) where: Base-Base interactions energy: -853.654 where: short stacking energy: -337.796 Base-Backbone interact. energy: -1.593 local terms energy: -388.877087 where: bonds (distance) C4'-P energy: -64.027 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -78.681 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -105.688 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1525.567649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.567649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.767649 (E_RNA) where: Base-Base interactions energy: -819.369 where: short stacking energy: -317.343 Base-Backbone interact. energy: -2.726 local terms energy: -395.672783 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -91.122 flat angles C4'-P-C4' energy: -93.029 flat angles P-C4'-P energy: -58.540 tors. eta vs tors. theta energy: -96.415 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1391.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.500425 (E_RNA) where: Base-Base interactions energy: -745.338 where: short stacking energy: -301.992 Base-Backbone interact. energy: -0.193 local terms energy: -370.969854 where: bonds (distance) C4'-P energy: -75.351 bonds (distance) P-C4' energy: -79.266 flat angles C4'-P-C4' energy: -75.470 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -91.669 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: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1974.139154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.139154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.739154 (E_RNA) where: Base-Base interactions energy: -1142.830 where: short stacking energy: -467.437 Base-Backbone interact. energy: 0.192 local terms energy: -502.101102 where: bonds (distance) C4'-P energy: -87.603 bonds (distance) P-C4' energy: -86.141 flat angles C4'-P-C4' energy: -109.086 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -151.667 Dist. restrs. and SS energy: -329.400 (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: 291 Temperature: 0.950000 Total energy: -1974.915083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.915083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.315083 (E_RNA) where: Base-Base interactions energy: -1151.214 where: short stacking energy: -468.218 Base-Backbone interact. energy: -0.877 local terms energy: -513.224296 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -97.298 flat angles C4'-P-C4' energy: -99.132 flat angles P-C4'-P energy: -73.782 tors. eta vs tors. theta energy: -160.208 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: 291 Temperature: 1.000000 Total energy: -1890.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.774790 (E_RNA) where: Base-Base interactions energy: -1092.172 where: short stacking energy: -457.088 Base-Backbone interact. energy: -1.516 local terms energy: -473.086608 where: bonds (distance) C4'-P energy: -78.605 bonds (distance) P-C4' energy: -91.124 flat angles C4'-P-C4' energy: -92.968 flat angles P-C4'-P energy: -63.606 tors. eta vs tors. theta energy: -146.783 Dist. restrs. and SS energy: -324.000 (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: 291 Temperature: 1.050000 Total energy: -1857.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.320504 (E_RNA) where: Base-Base interactions energy: -1083.697 where: short stacking energy: -438.755 Base-Backbone interact. energy: -2.663 local terms energy: -450.960398 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -71.714 tors. eta vs tors. theta energy: -143.479 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1810.879163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.879163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.079163 (E_RNA) where: Base-Base interactions energy: -1022.432 where: short stacking energy: -422.996 Base-Backbone interact. energy: -1.650 local terms energy: -469.997361 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -94.298 flat angles C4'-P-C4' energy: -97.764 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -142.600 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: 291 Temperature: 1.150000 Total energy: -1764.164141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.164141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.964141 (E_RNA) where: Base-Base interactions energy: -1005.071 where: short stacking energy: -416.881 Base-Backbone interact. energy: -1.241 local terms energy: -444.652161 where: bonds (distance) C4'-P energy: -70.856 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -97.437 flat angles P-C4'-P energy: -68.315 tors. eta vs tors. theta energy: -139.168 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1731.360079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.360079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.160079 (E_RNA) where: Base-Base interactions energy: -1003.666 where: short stacking energy: -405.643 Base-Backbone interact. energy: 6.491 local terms energy: -411.984785 where: bonds (distance) C4'-P energy: -67.877 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -53.838 tors. eta vs tors. theta energy: -143.448 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: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1591.124262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.124262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.324262 (E_RNA) where: Base-Base interactions energy: -887.870 where: short stacking energy: -365.191 Base-Backbone interact. energy: 0.273 local terms energy: -386.727107 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -64.874 flat angles C4'-P-C4' energy: -79.735 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -115.190 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1517.480239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.680239 (E_RNA) where: Base-Base interactions energy: -843.827 where: short stacking energy: -329.799 Base-Backbone interact. energy: 3.167 local terms energy: -378.020330 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -92.873 flat angles P-C4'-P energy: -48.949 tors. eta vs tors. theta energy: -109.663 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1363.932813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.932813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.332813 (E_RNA) where: Base-Base interactions energy: -759.956 where: short stacking energy: -271.077 Base-Backbone interact. energy: 2.759 local terms energy: -333.135830 where: bonds (distance) C4'-P energy: -68.267 bonds (distance) P-C4' energy: -68.787 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -58.119 tors. eta vs tors. theta energy: -72.621 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1965.296418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.296418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.896418 (E_RNA) where: Base-Base interactions energy: -1154.360 where: short stacking energy: -466.097 Base-Backbone interact. energy: -3.433 local terms energy: -487.103209 where: bonds (distance) C4'-P energy: -72.741 bonds (distance) P-C4' energy: -92.128 flat angles C4'-P-C4' energy: -111.177 flat angles P-C4'-P energy: -60.736 tors. eta vs tors. theta energy: -150.320 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1941.809154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.809154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.009154 (E_RNA) where: Base-Base interactions energy: -1142.492 where: short stacking energy: -482.810 Base-Backbone interact. energy: -0.509 local terms energy: -491.007515 where: bonds (distance) C4'-P energy: -84.982 bonds (distance) P-C4' energy: -86.157 flat angles C4'-P-C4' energy: -99.290 flat angles P-C4'-P energy: -60.680 tors. eta vs tors. theta energy: -159.899 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: 292 Temperature: 1.000000 Total energy: -1895.516065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.516065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.116065 (E_RNA) where: Base-Base interactions energy: -1095.906 where: short stacking energy: -444.075 Base-Backbone interact. energy: -1.946 local terms energy: -477.263890 where: bonds (distance) C4'-P energy: -87.351 bonds (distance) P-C4' energy: -74.681 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -67.111 tors. eta vs tors. theta energy: -145.208 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1839.590055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.590055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.990055 (E_RNA) where: Base-Base interactions energy: -1071.553 where: short stacking energy: -440.268 Base-Backbone interact. energy: 2.572 local terms energy: -452.009790 where: bonds (distance) C4'-P energy: -81.030 bonds (distance) P-C4' energy: -76.325 flat angles C4'-P-C4' energy: -85.632 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -141.280 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1810.574482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.574482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.574482 (E_RNA) where: Base-Base interactions energy: -1047.151 where: short stacking energy: -429.955 Base-Backbone interact. energy: -0.507 local terms energy: -456.916097 where: bonds (distance) C4'-P energy: -74.957 bonds (distance) P-C4' energy: -77.219 flat angles C4'-P-C4' energy: -90.668 flat angles P-C4'-P energy: -66.538 tors. eta vs tors. theta energy: -147.533 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1760.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.613609 (E_RNA) where: Base-Base interactions energy: -1036.490 where: short stacking energy: -421.527 Base-Backbone interact. energy: -0.593 local terms energy: -422.530279 where: bonds (distance) C4'-P energy: -70.365 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -101.175 flat angles P-C4'-P energy: -58.373 tors. eta vs tors. theta energy: -134.877 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1728.231918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.231918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.031918 (E_RNA) where: Base-Base interactions energy: -974.108 where: short stacking energy: -387.644 Base-Backbone interact. energy: 0.299 local terms energy: -441.223540 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -74.385 flat angles C4'-P-C4' energy: -94.482 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -142.669 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1585.351547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.351547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.751547 (E_RNA) where: Base-Base interactions energy: -864.606 where: short stacking energy: -345.832 Base-Backbone interact. energy: -0.756 local terms energy: -410.389565 where: bonds (distance) C4'-P energy: -69.024 bonds (distance) P-C4' energy: -74.143 flat angles C4'-P-C4' energy: -92.853 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -115.730 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1503.127180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.127180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.727180 (E_RNA) where: Base-Base interactions energy: -843.347 where: short stacking energy: -332.446 Base-Backbone interact. energy: -1.326 local terms energy: -365.054034 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -74.583 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -99.143 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1375.240126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.240126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.440126 (E_RNA) where: Base-Base interactions energy: -741.818 where: short stacking energy: -281.758 Base-Backbone interact. energy: 2.092 local terms energy: -345.714251 where: bonds (distance) C4'-P energy: -77.935 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -55.339 tors. eta vs tors. theta energy: -82.074 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: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1955.451513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.051513 (E_RNA) where: Base-Base interactions energy: -1129.011 where: short stacking energy: -469.202 Base-Backbone interact. energy: -4.150 local terms energy: -501.890522 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -81.982 flat angles C4'-P-C4' energy: -102.717 flat angles P-C4'-P energy: -70.221 tors. eta vs tors. theta energy: -155.467 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1945.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.192054 (E_RNA) where: Base-Base interactions energy: -1145.505 where: short stacking energy: -480.516 Base-Backbone interact. energy: -1.350 local terms energy: -476.337327 where: bonds (distance) C4'-P energy: -80.415 bonds (distance) P-C4' energy: -84.494 flat angles C4'-P-C4' energy: -90.226 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -159.565 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: 293 Temperature: 1.000000 Total energy: -1900.897646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.897646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.297646 (E_RNA) where: Base-Base interactions energy: -1105.268 where: short stacking energy: -449.942 Base-Backbone interact. energy: -1.546 local terms energy: -466.483570 where: bonds (distance) C4'-P energy: -82.805 bonds (distance) P-C4' energy: -90.254 flat angles C4'-P-C4' energy: -94.973 flat angles P-C4'-P energy: -53.987 tors. eta vs tors. theta energy: -144.464 Dist. restrs. and SS energy: -327.600 (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: 293 Temperature: 1.050000 Total energy: -1824.446564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.446564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.846564 (E_RNA) where: Base-Base interactions energy: -1072.415 where: short stacking energy: -424.019 Base-Backbone interact. energy: -1.035 local terms energy: -441.396099 where: bonds (distance) C4'-P energy: -69.884 bonds (distance) P-C4' energy: -71.749 flat angles C4'-P-C4' energy: -95.448 flat angles P-C4'-P energy: -66.572 tors. eta vs tors. theta energy: -137.743 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1827.213055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.213055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.613055 (E_RNA) where: Base-Base interactions energy: -1055.856 where: short stacking energy: -436.846 Base-Backbone interact. energy: 0.845 local terms energy: -453.602684 where: bonds (distance) C4'-P energy: -65.535 bonds (distance) P-C4' energy: -82.287 flat angles C4'-P-C4' energy: -100.624 flat angles P-C4'-P energy: -61.145 tors. eta vs tors. theta energy: -144.012 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1750.216255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.216255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.016255 (E_RNA) where: Base-Base interactions energy: -999.110 where: short stacking energy: -411.834 Base-Backbone interact. energy: -3.122 local terms energy: -443.785025 where: bonds (distance) C4'-P energy: -75.796 bonds (distance) P-C4' energy: -72.826 flat angles C4'-P-C4' energy: -94.461 flat angles P-C4'-P energy: -63.332 tors. eta vs tors. theta energy: -137.371 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1737.900948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.900948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.300948 (E_RNA) where: Base-Base interactions energy: -995.773 where: short stacking energy: -410.485 Base-Backbone interact. energy: -1.260 local terms energy: -431.268132 where: bonds (distance) C4'-P energy: -64.577 bonds (distance) P-C4' energy: -77.934 flat angles C4'-P-C4' energy: -91.609 flat angles P-C4'-P energy: -62.942 tors. eta vs tors. theta energy: -134.207 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1563.709100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.709100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.909100 (E_RNA) where: Base-Base interactions energy: -840.074 where: short stacking energy: -332.069 Base-Backbone interact. energy: -1.242 local terms energy: -414.593450 where: bonds (distance) C4'-P energy: -82.436 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -58.941 tors. eta vs tors. theta energy: -111.113 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1535.519922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.519922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.119922 (E_RNA) where: Base-Base interactions energy: -862.263 where: short stacking energy: -329.451 Base-Backbone interact. energy: -0.487 local terms energy: -361.370083 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -72.211 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -110.185 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1369.340190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.340190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.140190 (E_RNA) where: Base-Base interactions energy: -730.970 where: short stacking energy: -272.751 Base-Backbone interact. energy: -1.884 local terms energy: -341.285608 where: bonds (distance) C4'-P energy: -71.772 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -78.927 flat angles P-C4'-P energy: -52.509 tors. eta vs tors. theta energy: -78.045 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1959.821483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.821483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.021483 (E_RNA) where: Base-Base interactions energy: -1138.235 where: short stacking energy: -453.816 Base-Backbone interact. energy: -1.264 local terms energy: -503.522654 where: bonds (distance) C4'-P energy: -86.310 bonds (distance) P-C4' energy: -89.338 flat angles C4'-P-C4' energy: -101.112 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -157.533 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1948.755703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.755703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.955703 (E_RNA) where: Base-Base interactions energy: -1107.954 where: short stacking energy: -452.921 Base-Backbone interact. energy: -1.973 local terms energy: -513.028679 where: bonds (distance) C4'-P energy: -92.639 bonds (distance) P-C4' energy: -100.428 flat angles C4'-P-C4' energy: -101.831 flat angles P-C4'-P energy: -66.643 tors. eta vs tors. theta energy: -151.488 Dist. restrs. and SS energy: -325.800 (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: 294 Temperature: 1.000000 Total energy: -1887.505304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.505304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.505304 (E_RNA) where: Base-Base interactions energy: -1090.494 where: short stacking energy: -442.964 Base-Backbone interact. energy: -0.921 local terms energy: -481.089824 where: bonds (distance) C4'-P energy: -86.705 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -71.724 tors. eta vs tors. theta energy: -143.544 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: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1824.663153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.063153 (E_RNA) where: Base-Base interactions energy: -1042.208 where: short stacking energy: -410.461 Base-Backbone interact. energy: 5.738 local terms energy: -469.593856 where: bonds (distance) C4'-P energy: -89.850 bonds (distance) P-C4' energy: -81.498 flat angles C4'-P-C4' energy: -96.083 flat angles P-C4'-P energy: -57.859 tors. eta vs tors. theta energy: -144.304 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1827.999099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.999099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.199099 (E_RNA) where: Base-Base interactions energy: -1068.624 where: short stacking energy: -434.288 Base-Backbone interact. energy: 6.849 local terms energy: -449.423759 where: bonds (distance) C4'-P energy: -82.440 bonds (distance) P-C4' energy: -81.975 flat angles C4'-P-C4' energy: -93.729 flat angles P-C4'-P energy: -51.375 tors. eta vs tors. theta energy: -139.905 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1690.408966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.408966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.808966 (E_RNA) where: Base-Base interactions energy: -953.167 where: short stacking energy: -378.274 Base-Backbone interact. energy: -1.032 local terms energy: -426.610374 where: bonds (distance) C4'-P energy: -64.315 bonds (distance) P-C4' energy: -83.609 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -118.457 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1704.620470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.820470 (E_RNA) where: Base-Base interactions energy: -971.544 where: short stacking energy: -387.020 Base-Backbone interact. energy: 2.291 local terms energy: -436.567416 where: bonds (distance) C4'-P energy: -80.115 bonds (distance) P-C4' energy: -86.187 flat angles C4'-P-C4' energy: -89.304 flat angles P-C4'-P energy: -60.267 tors. eta vs tors. theta energy: -120.695 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1576.512587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.512587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.712587 (E_RNA) where: Base-Base interactions energy: -908.926 where: short stacking energy: -355.375 Base-Backbone interact. energy: 0.277 local terms energy: -360.062740 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -71.357 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -111.600 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1507.440912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.440912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.440912 (E_RNA) where: Base-Base interactions energy: -832.443 where: short stacking energy: -320.986 Base-Backbone interact. energy: -0.177 local terms energy: -386.820698 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -63.620 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -57.943 tors. eta vs tors. theta energy: -108.460 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1394.634484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.634484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.034484 (E_RNA) where: Base-Base interactions energy: -773.781 where: short stacking energy: -294.593 Base-Backbone interact. energy: 1.848 local terms energy: -349.101766 where: bonds (distance) C4'-P energy: -69.621 bonds (distance) P-C4' energy: -66.552 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -45.063 tors. eta vs tors. theta energy: -86.835 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1967.996260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.996260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.996260 (E_RNA) where: Base-Base interactions energy: -1137.807 where: short stacking energy: -468.725 Base-Backbone interact. energy: -0.567 local terms energy: -514.622758 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -93.682 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -155.428 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1964.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.309468 (E_RNA) where: Base-Base interactions energy: -1146.186 where: short stacking energy: -481.017 Base-Backbone interact. energy: 0.864 local terms energy: -489.986918 where: bonds (distance) C4'-P energy: -79.226 bonds (distance) P-C4' energy: -81.197 flat angles C4'-P-C4' energy: -106.767 flat angles P-C4'-P energy: -68.809 tors. eta vs tors. theta energy: -153.988 Dist. restrs. and SS energy: -329.400 (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: 295 Temperature: 1.000000 Total energy: -1874.953893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.953893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.753893 (E_RNA) where: Base-Base interactions energy: -1096.498 where: short stacking energy: -444.170 Base-Backbone interact. energy: -2.090 local terms energy: -463.166670 where: bonds (distance) C4'-P energy: -75.576 bonds (distance) P-C4' energy: -84.066 flat angles C4'-P-C4' energy: -97.099 flat angles P-C4'-P energy: -63.885 tors. eta vs tors. theta energy: -142.541 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1849.245407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.245407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.045407 (E_RNA) where: Base-Base interactions energy: -1065.290 where: short stacking energy: -436.694 Base-Backbone interact. energy: 0.568 local terms energy: -471.323538 where: bonds (distance) C4'-P energy: -75.922 bonds (distance) P-C4' energy: -78.539 flat angles C4'-P-C4' energy: -102.641 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -142.153 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: 295 Temperature: 1.100000 Total energy: -1806.288218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.288218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.488218 (E_RNA) where: Base-Base interactions energy: -1039.069 where: short stacking energy: -423.231 Base-Backbone interact. energy: 8.154 local terms energy: -458.572773 where: bonds (distance) C4'-P energy: -79.651 bonds (distance) P-C4' energy: -72.628 flat angles C4'-P-C4' energy: -97.787 flat angles P-C4'-P energy: -66.386 tors. eta vs tors. theta energy: -142.120 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1723.676458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.676458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.676458 (E_RNA) where: Base-Base interactions energy: -961.817 where: short stacking energy: -384.133 Base-Backbone interact. energy: 0.041 local terms energy: -446.900793 where: bonds (distance) C4'-P energy: -83.833 bonds (distance) P-C4' energy: -81.662 flat angles C4'-P-C4' energy: -79.439 flat angles P-C4'-P energy: -68.450 tors. eta vs tors. theta energy: -133.516 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: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1697.299556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.299556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.699556 (E_RNA) where: Base-Base interactions energy: -966.646 where: short stacking energy: -397.203 Base-Backbone interact. energy: 1.674 local terms energy: -422.727356 where: bonds (distance) C4'-P energy: -83.023 bonds (distance) P-C4' energy: -69.200 flat angles C4'-P-C4' energy: -89.284 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -126.409 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: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1569.548869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.548869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.948869 (E_RNA) where: Base-Base interactions energy: -873.726 where: short stacking energy: -348.686 Base-Backbone interact. energy: -2.767 local terms energy: -401.455951 where: bonds (distance) C4'-P energy: -81.498 bonds (distance) P-C4' energy: -66.699 flat angles C4'-P-C4' energy: -84.526 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -114.603 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1507.156445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.356445 (E_RNA) where: Base-Base interactions energy: -831.317 where: short stacking energy: -334.241 Base-Backbone interact. energy: 0.507 local terms energy: -395.546241 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -80.191 flat angles C4'-P-C4' energy: -85.615 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -113.097 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1396.057764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.057764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.457764 (E_RNA) where: Base-Base interactions energy: -771.542 where: short stacking energy: -298.480 Base-Backbone interact. energy: -0.228 local terms energy: -341.688038 where: bonds (distance) C4'-P energy: -77.618 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -89.068 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: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2000.432487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.432487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.032487 (E_RNA) where: Base-Base interactions energy: -1146.162 where: short stacking energy: -486.676 Base-Backbone interact. energy: -0.593 local terms energy: -524.278024 where: bonds (distance) C4'-P energy: -88.170 bonds (distance) P-C4' energy: -97.955 flat angles C4'-P-C4' energy: -106.865 flat angles P-C4'-P energy: -74.675 tors. eta vs tors. theta energy: -156.613 Dist. restrs. and SS energy: -329.400 (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: 296 Temperature: 0.950000 Total energy: -1958.825046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.825046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.825046 (E_RNA) where: Base-Base interactions energy: -1135.972 where: short stacking energy: -455.754 Base-Backbone interact. energy: -0.040 local terms energy: -507.812845 where: bonds (distance) C4'-P energy: -96.367 bonds (distance) P-C4' energy: -84.748 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -155.184 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: 296 Temperature: 1.000000 Total energy: -1864.421650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.421650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.821650 (E_RNA) where: Base-Base interactions energy: -1086.173 where: short stacking energy: -448.771 Base-Backbone interact. energy: -0.316 local terms energy: -468.332356 where: bonds (distance) C4'-P energy: -72.442 bonds (distance) P-C4' energy: -82.715 flat angles C4'-P-C4' energy: -96.007 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -150.320 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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1841.936837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.936837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.536837 (E_RNA) where: Base-Base interactions energy: -1065.084 where: short stacking energy: -427.776 Base-Backbone interact. energy: 3.926 local terms energy: -469.378843 where: bonds (distance) C4'-P energy: -84.529 bonds (distance) P-C4' energy: -85.909 flat angles C4'-P-C4' energy: -91.064 flat angles P-C4'-P energy: -66.722 tors. eta vs tors. theta energy: -141.154 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: 296 Temperature: 1.100000 Total energy: -1828.593265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.593265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.393265 (E_RNA) where: Base-Base interactions energy: -1063.803 where: short stacking energy: -424.336 Base-Backbone interact. energy: -1.798 local terms energy: -458.792277 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -88.458 flat angles C4'-P-C4' energy: -93.201 flat angles P-C4'-P energy: -67.380 tors. eta vs tors. theta energy: -136.435 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1747.804664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.804664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.404664 (E_RNA) where: Base-Base interactions energy: -1015.578 where: short stacking energy: -412.364 Base-Backbone interact. energy: 5.918 local terms energy: -435.744279 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -101.353 flat angles P-C4'-P energy: -66.146 tors. eta vs tors. theta energy: -132.154 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: 296 Temperature: 1.200000 Total energy: -1664.475763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.475763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.675763 (E_RNA) where: Base-Base interactions energy: -925.504 where: short stacking energy: -378.329 Base-Backbone interact. energy: -1.128 local terms energy: -421.044296 where: bonds (distance) C4'-P energy: -76.648 bonds (distance) P-C4' energy: -89.120 flat angles C4'-P-C4' energy: -86.833 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -127.479 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1566.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.817751 (E_RNA) where: Base-Base interactions energy: -868.267 where: short stacking energy: -336.797 Base-Backbone interact. energy: -2.393 local terms energy: -386.157897 where: bonds (distance) C4'-P energy: -73.673 bonds (distance) P-C4' energy: -78.701 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -113.599 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1505.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.875695 (E_RNA) where: Base-Base interactions energy: -829.615 where: short stacking energy: -308.818 Base-Backbone interact. energy: -1.324 local terms energy: -375.936581 where: bonds (distance) C4'-P energy: -81.917 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -53.168 tors. eta vs tors. theta energy: -101.884 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1399.829631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.829631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.829631 (E_RNA) where: Base-Base interactions energy: -774.823 where: short stacking energy: -301.212 Base-Backbone interact. energy: -2.178 local terms energy: -325.828955 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -47.534 tors. eta vs tors. theta energy: -93.617 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1990.002334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.602334 (E_RNA) where: Base-Base interactions energy: -1148.854 where: short stacking energy: -467.586 Base-Backbone interact. energy: -3.179 local terms energy: -517.569187 where: bonds (distance) C4'-P energy: -83.682 bonds (distance) P-C4' energy: -101.546 flat angles C4'-P-C4' energy: -109.265 flat angles P-C4'-P energy: -69.837 tors. eta vs tors. theta energy: -153.238 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1954.114313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.114313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.514313 (E_RNA) where: Base-Base interactions energy: -1146.062 where: short stacking energy: -479.254 Base-Backbone interact. energy: -0.713 local terms energy: -488.738820 where: bonds (distance) C4'-P energy: -82.857 bonds (distance) P-C4' energy: -83.384 flat angles C4'-P-C4' energy: -101.654 flat angles P-C4'-P energy: -61.347 tors. eta vs tors. theta energy: -159.496 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: 297 Temperature: 1.000000 Total energy: -1858.827344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.827344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.027344 (E_RNA) where: Base-Base interactions energy: -1069.864 where: short stacking energy: -434.174 Base-Backbone interact. energy: -0.706 local terms energy: -462.457936 where: bonds (distance) C4'-P energy: -77.873 bonds (distance) P-C4' energy: -86.608 flat angles C4'-P-C4' energy: -93.306 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -148.667 Dist. restrs. and SS energy: -325.800 (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: 297 Temperature: 1.050000 Total energy: -1864.038076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.038076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.838076 (E_RNA) where: Base-Base interactions energy: -1103.627 where: short stacking energy: -456.087 Base-Backbone interact. energy: 0.210 local terms energy: -456.421219 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -80.037 flat angles C4'-P-C4' energy: -93.962 flat angles P-C4'-P energy: -66.311 tors. eta vs tors. theta energy: -147.367 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1825.188419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.188419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.188419 (E_RNA) where: Base-Base interactions energy: -1064.227 where: short stacking energy: -447.117 Base-Backbone interact. energy: -0.896 local terms energy: -463.065243 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -82.867 flat angles C4'-P-C4' energy: -97.156 flat angles P-C4'-P energy: -61.509 tors. eta vs tors. theta energy: -147.217 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: 297 Temperature: 1.150000 Total energy: -1733.849126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.849126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.249126 (E_RNA) where: Base-Base interactions energy: -965.772 where: short stacking energy: -402.847 Base-Backbone interact. energy: 1.715 local terms energy: -451.191801 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -83.042 flat angles C4'-P-C4' energy: -94.227 flat angles P-C4'-P energy: -59.394 tors. eta vs tors. theta energy: -135.036 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1624.527169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.527169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.527169 (E_RNA) where: Base-Base interactions energy: -894.778 where: short stacking energy: -369.718 Base-Backbone interact. energy: 0.755 local terms energy: -415.504086 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -85.219 flat angles C4'-P-C4' energy: -91.262 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -110.396 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: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1565.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.647100 (E_RNA) where: Base-Base interactions energy: -862.939 where: short stacking energy: -340.444 Base-Backbone interact. energy: -1.854 local terms energy: -385.853856 where: bonds (distance) C4'-P energy: -70.976 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -98.745 flat angles P-C4'-P energy: -44.905 tors. eta vs tors. theta energy: -103.702 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1490.231935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.231935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.031935 (E_RNA) where: Base-Base interactions energy: -819.536 where: short stacking energy: -327.453 Base-Backbone interact. energy: 0.682 local terms energy: -376.178540 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -64.366 flat angles C4'-P-C4' energy: -71.821 flat angles P-C4'-P energy: -58.890 tors. eta vs tors. theta energy: -108.420 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1452.401225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.401225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.801225 (E_RNA) where: Base-Base interactions energy: -797.457 where: short stacking energy: -332.170 Base-Backbone interact. energy: 4.849 local terms energy: -359.192533 where: bonds (distance) C4'-P energy: -71.196 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -46.110 tors. eta vs tors. theta energy: -107.776 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: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1963.175205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.175205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.975205 (E_RNA) where: Base-Base interactions energy: -1124.676 where: short stacking energy: -474.340 Base-Backbone interact. energy: -0.495 local terms energy: -515.803988 where: bonds (distance) C4'-P energy: -86.149 bonds (distance) P-C4' energy: -93.050 flat angles C4'-P-C4' energy: -101.434 flat angles P-C4'-P energy: -72.925 tors. eta vs tors. theta energy: -162.246 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1959.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.598109 (E_RNA) where: Base-Base interactions energy: -1128.369 where: short stacking energy: -461.449 Base-Backbone interact. energy: 0.473 local terms energy: -509.701900 where: bonds (distance) C4'-P energy: -87.464 bonds (distance) P-C4' energy: -94.799 flat angles C4'-P-C4' energy: -99.428 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -155.075 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1881.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.206987 (E_RNA) where: Base-Base interactions energy: -1084.573 where: short stacking energy: -453.060 Base-Backbone interact. energy: 1.682 local terms energy: -494.315718 where: bonds (distance) C4'-P energy: -93.035 bonds (distance) P-C4' energy: -84.702 flat angles C4'-P-C4' energy: -99.106 flat angles P-C4'-P energy: -69.778 tors. eta vs tors. theta energy: -147.695 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: 298 Temperature: 1.050000 Total energy: -1840.148279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.148279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.948279 (E_RNA) where: Base-Base interactions energy: -1046.969 where: short stacking energy: -436.285 Base-Backbone interact. energy: 0.636 local terms energy: -471.615135 where: bonds (distance) C4'-P energy: -83.923 bonds (distance) P-C4' energy: -78.145 flat angles C4'-P-C4' energy: -105.506 flat angles P-C4'-P energy: -55.307 tors. eta vs tors. theta energy: -148.735 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1807.008019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.008019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.808019 (E_RNA) where: Base-Base interactions energy: -1023.807 where: short stacking energy: -414.629 Base-Backbone interact. energy: -1.017 local terms energy: -459.984602 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -99.092 flat angles P-C4'-P energy: -71.621 tors. eta vs tors. theta energy: -142.928 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1716.772376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.772376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.372376 (E_RNA) where: Base-Base interactions energy: -960.666 where: short stacking energy: -381.884 Base-Backbone interact. energy: -1.598 local terms energy: -434.107848 where: bonds (distance) C4'-P energy: -77.592 bonds (distance) P-C4' energy: -70.023 flat angles C4'-P-C4' energy: -88.547 flat angles P-C4'-P energy: -65.917 tors. eta vs tors. theta energy: -132.029 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1648.310443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.310443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.310443 (E_RNA) where: Base-Base interactions energy: -929.717 where: short stacking energy: -377.383 Base-Backbone interact. energy: 0.769 local terms energy: -404.363006 where: bonds (distance) C4'-P energy: -74.477 bonds (distance) P-C4' energy: -69.572 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -111.927 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1570.596843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.596843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.796843 (E_RNA) where: Base-Base interactions energy: -872.115 where: short stacking energy: -355.975 Base-Backbone interact. energy: 0.016 local terms energy: -381.697588 where: bonds (distance) C4'-P energy: -66.622 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -74.520 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -120.513 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1529.207256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.207256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.207256 (E_RNA) where: Base-Base interactions energy: -849.629 where: short stacking energy: -338.587 Base-Backbone interact. energy: 0.540 local terms energy: -392.117973 where: bonds (distance) C4'-P energy: -66.630 bonds (distance) P-C4' energy: -74.709 flat angles C4'-P-C4' energy: -83.628 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -116.109 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: 298 Temperature: 1.350000 Total energy: -1427.192827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.192827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.392827 (E_RNA) where: Base-Base interactions energy: -755.030 where: short stacking energy: -293.081 Base-Backbone interact. energy: -3.412 local terms energy: -369.951427 where: bonds (distance) C4'-P energy: -70.515 bonds (distance) P-C4' energy: -72.395 flat angles C4'-P-C4' energy: -80.226 flat angles P-C4'-P energy: -57.990 tors. eta vs tors. theta energy: -88.825 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1976.918877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.918877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.718877 (E_RNA) where: Base-Base interactions energy: -1124.543 where: short stacking energy: -484.356 Base-Backbone interact. energy: -0.555 local terms energy: -520.620638 where: bonds (distance) C4'-P energy: -90.553 bonds (distance) P-C4' energy: -89.172 flat angles C4'-P-C4' energy: -99.815 flat angles P-C4'-P energy: -77.024 tors. eta vs tors. theta energy: -164.057 Dist. restrs. and SS energy: -331.200 (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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1943.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.395205 (E_RNA) where: Base-Base interactions energy: -1127.101 where: short stacking energy: -468.448 Base-Backbone interact. energy: -2.884 local terms energy: -491.410503 where: bonds (distance) C4'-P energy: -82.141 bonds (distance) P-C4' energy: -82.856 flat angles C4'-P-C4' energy: -104.188 flat angles P-C4'-P energy: -64.511 tors. eta vs tors. theta energy: -157.715 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1889.940474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.940474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.140474 (E_RNA) where: Base-Base interactions energy: -1098.891 where: short stacking energy: -451.512 Base-Backbone interact. energy: 1.154 local terms energy: -493.404074 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -103.582 flat angles P-C4'-P energy: -67.920 tors. eta vs tors. theta energy: -147.686 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: 299 Temperature: 1.050000 Total energy: -1820.255135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.255135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.655135 (E_RNA) where: Base-Base interactions energy: -1057.786 where: short stacking energy: -403.876 Base-Backbone interact. energy: -1.192 local terms energy: -451.677935 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -78.027 flat angles C4'-P-C4' energy: -87.904 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -136.990 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1826.396227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.396227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.596227 (E_RNA) where: Base-Base interactions energy: -1038.310 where: short stacking energy: -445.771 Base-Backbone interact. energy: -0.405 local terms energy: -470.880239 where: bonds (distance) C4'-P energy: -77.238 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -97.968 flat angles P-C4'-P energy: -63.204 tors. eta vs tors. theta energy: -150.168 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: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1731.230691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.230691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.030691 (E_RNA) where: Base-Base interactions energy: -986.326 where: short stacking energy: -383.349 Base-Backbone interact. energy: -2.197 local terms energy: -438.507206 where: bonds (distance) C4'-P energy: -83.425 bonds (distance) P-C4' energy: -86.632 flat angles C4'-P-C4' energy: -87.283 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -120.715 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: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1641.660780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.660780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.060780 (E_RNA) where: Base-Base interactions energy: -895.994 where: short stacking energy: -358.971 Base-Backbone interact. energy: 1.391 local terms energy: -428.458212 where: bonds (distance) C4'-P energy: -81.470 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -87.672 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -120.475 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1606.803491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.803491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.203491 (E_RNA) where: Base-Base interactions energy: -911.420 where: short stacking energy: -356.682 Base-Backbone interact. energy: -1.988 local terms energy: -383.795401 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -72.858 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -126.595 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1517.495723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.495723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.895723 (E_RNA) where: Base-Base interactions energy: -847.147 where: short stacking energy: -352.909 Base-Backbone interact. energy: 2.199 local terms energy: -389.948371 where: bonds (distance) C4'-P energy: -82.827 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -95.797 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -103.920 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1460.553381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.553381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.753381 (E_RNA) where: Base-Base interactions energy: -796.651 where: short stacking energy: -311.964 Base-Backbone interact. energy: 1.191 local terms energy: -366.293769 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -87.597 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -99.842 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1992.256151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.256151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.056151 (E_RNA) where: Base-Base interactions energy: -1154.064 where: short stacking energy: -482.134 Base-Backbone interact. energy: -2.362 local terms energy: -513.630141 where: bonds (distance) C4'-P energy: -92.482 bonds (distance) P-C4' energy: -91.345 flat angles C4'-P-C4' energy: -102.543 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -158.940 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: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1946.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.554778 (E_RNA) where: Base-Base interactions energy: -1141.433 where: short stacking energy: -476.281 Base-Backbone interact. energy: -1.817 local terms energy: -486.304914 where: bonds (distance) C4'-P energy: -70.311 bonds (distance) P-C4' energy: -84.277 flat angles C4'-P-C4' energy: -95.211 flat angles P-C4'-P energy: -76.327 tors. eta vs tors. theta energy: -160.179 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1889.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.463098 (E_RNA) where: Base-Base interactions energy: -1090.712 where: short stacking energy: -460.780 Base-Backbone interact. energy: -1.543 local terms energy: -486.207834 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -99.862 flat angles P-C4'-P energy: -76.757 tors. eta vs tors. theta energy: -145.242 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: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1837.198531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.198531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.198531 (E_RNA) where: Base-Base interactions energy: -1053.013 where: short stacking energy: -438.967 Base-Backbone interact. energy: -1.139 local terms energy: -459.047297 where: bonds (distance) C4'-P energy: -74.125 bonds (distance) P-C4' energy: -84.767 flat angles C4'-P-C4' energy: -91.372 flat angles P-C4'-P energy: -65.227 tors. eta vs tors. theta energy: -143.556 Dist. restrs. and SS energy: -324.000 (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: 300 Temperature: 1.100000 Total energy: -1780.709568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.709568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.709568 (E_RNA) where: Base-Base interactions energy: -1029.247 where: short stacking energy: -411.169 Base-Backbone interact. energy: -0.868 local terms energy: -453.594810 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -87.387 flat angles C4'-P-C4' energy: -96.307 flat angles P-C4'-P energy: -61.479 tors. eta vs tors. theta energy: -133.031 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: 300 Temperature: 1.150000 Total energy: -1755.565104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.565104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.565104 (E_RNA) where: Base-Base interactions energy: -1007.258 where: short stacking energy: -395.523 Base-Backbone interact. energy: 1.010 local terms energy: -452.317475 where: bonds (distance) C4'-P energy: -78.086 bonds (distance) P-C4' energy: -80.425 flat angles C4'-P-C4' energy: -96.021 flat angles P-C4'-P energy: -67.733 tors. eta vs tors. theta energy: -130.053 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: 300 Temperature: 1.200000 Total energy: -1673.500141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.500141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.500141 (E_RNA) where: Base-Base interactions energy: -921.610 where: short stacking energy: -371.525 Base-Backbone interact. energy: -2.351 local terms energy: -425.539645 where: bonds (distance) C4'-P energy: -76.634 bonds (distance) P-C4' energy: -72.061 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -51.480 tors. eta vs tors. theta energy: -129.833 Dist. restrs. and SS energy: -324.000 (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: 300 Temperature: 1.250000 Total energy: -1635.367987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.367987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.167987 (E_RNA) where: Base-Base interactions energy: -932.260 where: short stacking energy: -348.080 Base-Backbone interact. energy: 6.290 local terms energy: -396.197612 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -70.344 flat angles C4'-P-C4' energy: -86.093 flat angles P-C4'-P energy: -52.639 tors. eta vs tors. theta energy: -117.597 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1526.524268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.524268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.124268 (E_RNA) where: Base-Base interactions energy: -842.271 where: short stacking energy: -338.857 Base-Backbone interact. energy: -1.108 local terms energy: -380.745693 where: bonds (distance) C4'-P energy: -77.787 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -81.049 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -104.603 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1424.897374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.897374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.497374 (E_RNA) where: Base-Base interactions energy: -783.549 where: short stacking energy: -312.056 Base-Backbone interact. energy: -0.000 local terms energy: -356.948392 where: bonds (distance) C4'-P energy: -76.705 bonds (distance) P-C4' energy: -68.599 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -89.399 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: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1998.257668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.257668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.857668 (E_RNA) where: Base-Base interactions energy: -1150.575 where: short stacking energy: -479.377 Base-Backbone interact. energy: -2.227 local terms energy: -525.055786 where: bonds (distance) C4'-P energy: -95.641 bonds (distance) P-C4' energy: -90.494 flat angles C4'-P-C4' energy: -110.321 flat angles P-C4'-P energy: -71.789 tors. eta vs tors. theta energy: -156.810 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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1952.715862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.715862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.515862 (E_RNA) where: Base-Base interactions energy: -1126.942 where: short stacking energy: -467.910 Base-Backbone interact. energy: -0.578 local terms energy: -502.995916 where: bonds (distance) C4'-P energy: -93.577 bonds (distance) P-C4' energy: -86.935 flat angles C4'-P-C4' energy: -94.048 flat angles P-C4'-P energy: -72.560 tors. eta vs tors. theta energy: -155.876 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: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1865.567215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.567215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.367215 (E_RNA) where: Base-Base interactions energy: -1086.913 where: short stacking energy: -435.524 Base-Backbone interact. energy: -0.221 local terms energy: -465.233431 where: bonds (distance) C4'-P energy: -79.684 bonds (distance) P-C4' energy: -80.424 flat angles C4'-P-C4' energy: -96.098 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -145.835 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1840.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.083230 (E_RNA) where: Base-Base interactions energy: -1068.481 where: short stacking energy: -449.822 Base-Backbone interact. energy: 0.505 local terms energy: -454.106320 where: bonds (distance) C4'-P energy: -82.559 bonds (distance) P-C4' energy: -78.385 flat angles C4'-P-C4' energy: -89.520 flat angles P-C4'-P energy: -68.176 tors. eta vs tors. theta energy: -135.466 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1809.560244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.160244 (E_RNA) where: Base-Base interactions energy: -1041.151 where: short stacking energy: -425.891 Base-Backbone interact. energy: 0.701 local terms energy: -466.709871 where: bonds (distance) C4'-P energy: -88.063 bonds (distance) P-C4' energy: -73.966 flat angles C4'-P-C4' energy: -102.533 flat angles P-C4'-P energy: -65.900 tors. eta vs tors. theta energy: -136.248 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1739.410311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.410311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.010311 (E_RNA) where: Base-Base interactions energy: -958.871 where: short stacking energy: -395.324 Base-Backbone interact. energy: 1.829 local terms energy: -461.967838 where: bonds (distance) C4'-P energy: -79.283 bonds (distance) P-C4' energy: -91.510 flat angles C4'-P-C4' energy: -98.980 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -124.720 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1716.720353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.720353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.320353 (E_RNA) where: Base-Base interactions energy: -969.712 where: short stacking energy: -395.160 Base-Backbone interact. energy: 3.564 local terms energy: -448.172221 where: bonds (distance) C4'-P energy: -96.397 bonds (distance) P-C4' energy: -81.699 flat angles C4'-P-C4' energy: -84.339 flat angles P-C4'-P energy: -58.562 tors. eta vs tors. theta energy: -127.175 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: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1608.465915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.665915 (E_RNA) where: Base-Base interactions energy: -906.061 where: short stacking energy: -376.434 Base-Backbone interact. energy: -2.861 local terms energy: -382.744666 where: bonds (distance) C4'-P energy: -78.319 bonds (distance) P-C4' energy: -73.292 flat angles C4'-P-C4' energy: -78.117 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -111.443 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1477.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.407628 (E_RNA) where: Base-Base interactions energy: -830.029 where: short stacking energy: -330.206 Base-Backbone interact. energy: 2.983 local terms energy: -355.362551 where: bonds (distance) C4'-P energy: -63.593 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -81.702 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -95.780 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1396.569492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.569492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.969492 (E_RNA) where: Base-Base interactions energy: -750.091 where: short stacking energy: -296.261 Base-Backbone interact. energy: -0.924 local terms energy: -344.954652 where: bonds (distance) C4'-P energy: -75.975 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -81.622 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -97.413 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1972.286722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.286722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.286722 (E_RNA) where: Base-Base interactions energy: -1155.002 where: short stacking energy: -488.598 Base-Backbone interact. energy: -1.287 local terms energy: -491.997475 where: bonds (distance) C4'-P energy: -83.599 bonds (distance) P-C4' energy: -78.866 flat angles C4'-P-C4' energy: -102.090 flat angles P-C4'-P energy: -66.753 tors. eta vs tors. theta energy: -160.689 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1937.543981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.543981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.343981 (E_RNA) where: Base-Base interactions energy: -1118.271 where: short stacking energy: -461.087 Base-Backbone interact. energy: -1.404 local terms energy: -495.669367 where: bonds (distance) C4'-P energy: -88.634 bonds (distance) P-C4' energy: -82.013 flat angles C4'-P-C4' energy: -103.384 flat angles P-C4'-P energy: -71.358 tors. eta vs tors. theta energy: -150.280 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1889.921081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.921081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.721081 (E_RNA) where: Base-Base interactions energy: -1106.843 where: short stacking energy: -447.603 Base-Backbone interact. energy: -1.378 local terms energy: -477.499884 where: bonds (distance) C4'-P energy: -84.025 bonds (distance) P-C4' energy: -82.166 flat angles C4'-P-C4' energy: -95.935 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -142.655 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: 302 Temperature: 1.050000 Total energy: -1809.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.229853 (E_RNA) where: Base-Base interactions energy: -1030.988 where: short stacking energy: -427.116 Base-Backbone interact. energy: -1.005 local terms energy: -460.236353 where: bonds (distance) C4'-P energy: -76.772 bonds (distance) P-C4' energy: -76.873 flat angles C4'-P-C4' energy: -103.062 flat angles P-C4'-P energy: -69.275 tors. eta vs tors. theta energy: -134.255 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: 302 Temperature: 1.100000 Total energy: -1826.265534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.265534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.265534 (E_RNA) where: Base-Base interactions energy: -1055.308 where: short stacking energy: -441.558 Base-Backbone interact. energy: -0.579 local terms energy: -473.378503 where: bonds (distance) C4'-P energy: -75.999 bonds (distance) P-C4' energy: -84.393 flat angles C4'-P-C4' energy: -100.298 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -146.652 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: 302 Temperature: 1.150000 Total energy: -1730.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.441203 (E_RNA) where: Base-Base interactions energy: -981.814 where: short stacking energy: -405.482 Base-Backbone interact. energy: 1.277 local terms energy: -441.903864 where: bonds (distance) C4'-P energy: -78.801 bonds (distance) P-C4' energy: -72.339 flat angles C4'-P-C4' energy: -103.573 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -131.569 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1658.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.101945 (E_RNA) where: Base-Base interactions energy: -963.613 where: short stacking energy: -395.109 Base-Backbone interact. energy: -1.854 local terms energy: -390.635123 where: bonds (distance) C4'-P energy: -65.249 bonds (distance) P-C4' energy: -68.605 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -125.006 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1612.502221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.502221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.502222 (E_RNA) where: Base-Base interactions energy: -917.618 where: short stacking energy: -380.481 Base-Backbone interact. energy: -0.575 local terms energy: -388.309502 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -79.357 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -113.266 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: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1519.974461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.974461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.374461 (E_RNA) where: Base-Base interactions energy: -814.484 where: short stacking energy: -314.704 Base-Backbone interact. energy: -1.777 local terms energy: -403.113459 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -85.643 flat angles C4'-P-C4' energy: -78.995 flat angles P-C4'-P energy: -53.048 tors. eta vs tors. theta energy: -115.077 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1372.061393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.061393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.461393 (E_RNA) where: Base-Base interactions energy: -762.179 where: short stacking energy: -281.884 Base-Backbone interact. energy: -0.351 local terms energy: -335.931290 where: bonds (distance) C4'-P energy: -70.198 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -83.190 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -87.188 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1966.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.895491 (E_RNA) where: Base-Base interactions energy: -1135.614 where: short stacking energy: -483.436 Base-Backbone interact. energy: -0.632 local terms energy: -525.650089 where: bonds (distance) C4'-P energy: -91.952 bonds (distance) P-C4' energy: -95.141 flat angles C4'-P-C4' energy: -105.415 flat angles P-C4'-P energy: -77.986 tors. eta vs tors. theta energy: -155.155 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1942.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.455673 (E_RNA) where: Base-Base interactions energy: -1139.316 where: short stacking energy: -474.742 Base-Backbone interact. energy: -0.305 local terms energy: -485.834713 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -89.968 flat angles C4'-P-C4' energy: -98.231 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -144.197 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1883.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.791584 (E_RNA) where: Base-Base interactions energy: -1094.993 where: short stacking energy: -439.337 Base-Backbone interact. energy: -0.132 local terms energy: -476.666595 where: bonds (distance) C4'-P energy: -83.893 bonds (distance) P-C4' energy: -85.212 flat angles C4'-P-C4' energy: -93.666 flat angles P-C4'-P energy: -67.015 tors. eta vs tors. theta energy: -146.881 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1822.644397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.644397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.444397 (E_RNA) where: Base-Base interactions energy: -1044.843 where: short stacking energy: -419.675 Base-Backbone interact. energy: -0.927 local terms energy: -454.674808 where: bonds (distance) C4'-P energy: -77.902 bonds (distance) P-C4' energy: -89.052 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -129.972 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: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1832.359918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.359918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.959918 (E_RNA) where: Base-Base interactions energy: -1045.055 where: short stacking energy: -440.390 Base-Backbone interact. energy: 0.043 local terms energy: -466.948174 where: bonds (distance) C4'-P energy: -75.007 bonds (distance) P-C4' energy: -89.174 flat angles C4'-P-C4' energy: -98.740 flat angles P-C4'-P energy: -61.521 tors. eta vs tors. theta energy: -142.506 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1717.633394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.633394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.833394 (E_RNA) where: Base-Base interactions energy: -974.934 where: short stacking energy: -395.192 Base-Backbone interact. energy: -0.831 local terms energy: -425.068462 where: bonds (distance) C4'-P energy: -84.999 bonds (distance) P-C4' energy: -81.785 flat angles C4'-P-C4' energy: -81.590 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -133.036 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: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1657.617202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.617202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.817202 (E_RNA) where: Base-Base interactions energy: -922.336 where: short stacking energy: -374.440 Base-Backbone interact. energy: 1.837 local terms energy: -411.318170 where: bonds (distance) C4'-P energy: -61.620 bonds (distance) P-C4' energy: -70.154 flat angles C4'-P-C4' energy: -97.071 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -118.519 Dist. restrs. and SS energy: -325.800 (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: 303 Temperature: 1.250000 Total energy: -1619.895961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.895961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.895961 (E_RNA) where: Base-Base interactions energy: -916.710 where: short stacking energy: -365.244 Base-Backbone interact. energy: 3.329 local terms energy: -400.514906 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -70.194 flat angles C4'-P-C4' energy: -85.593 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -123.571 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1551.244706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.244706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.644706 (E_RNA) where: Base-Base interactions energy: -866.184 where: short stacking energy: -352.381 Base-Backbone interact. energy: -1.032 local terms energy: -383.428298 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -83.024 flat angles C4'-P-C4' energy: -82.428 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -111.991 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: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1433.829510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.829510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.829510 (E_RNA) where: Base-Base interactions energy: -783.656 where: short stacking energy: -293.134 Base-Backbone interact. energy: -0.392 local terms energy: -361.781263 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -73.832 flat angles C4'-P-C4' energy: -96.834 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -93.155 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1970.250564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.250564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.850564 (E_RNA) where: Base-Base interactions energy: -1125.150 where: short stacking energy: -471.734 Base-Backbone interact. energy: -1.809 local terms energy: -513.891716 where: bonds (distance) C4'-P energy: -88.005 bonds (distance) P-C4' energy: -95.553 flat angles C4'-P-C4' energy: -105.473 flat angles P-C4'-P energy: -73.879 tors. eta vs tors. theta energy: -150.981 Dist. restrs. and SS energy: -329.400 (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: 304 Temperature: 0.950000 Total energy: -1943.701450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.701450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.701450 (E_RNA) where: Base-Base interactions energy: -1089.015 where: short stacking energy: -447.339 Base-Backbone interact. energy: 1.762 local terms energy: -532.449171 where: bonds (distance) C4'-P energy: -99.893 bonds (distance) P-C4' energy: -95.906 flat angles C4'-P-C4' energy: -101.462 flat angles P-C4'-P energy: -76.617 tors. eta vs tors. theta energy: -158.572 Dist. restrs. and SS energy: -324.000 (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: 304 Temperature: 1.000000 Total energy: -1868.089897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.089897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.489897 (E_RNA) where: Base-Base interactions energy: -1079.239 where: short stacking energy: -450.934 Base-Backbone interact. energy: -2.387 local terms energy: -476.864078 where: bonds (distance) C4'-P energy: -78.788 bonds (distance) P-C4' energy: -90.097 flat angles C4'-P-C4' energy: -95.266 flat angles P-C4'-P energy: -66.264 tors. eta vs tors. theta energy: -146.448 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: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1872.586447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.586447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.386447 (E_RNA) where: Base-Base interactions energy: -1076.693 where: short stacking energy: -438.485 Base-Backbone interact. energy: -1.065 local terms energy: -472.628312 where: bonds (distance) C4'-P energy: -87.102 bonds (distance) P-C4' energy: -78.645 flat angles C4'-P-C4' energy: -105.183 flat angles P-C4'-P energy: -61.262 tors. eta vs tors. theta energy: -140.436 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1847.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.719744 (E_RNA) where: Base-Base interactions energy: -1054.137 where: short stacking energy: -430.158 Base-Backbone interact. energy: -2.421 local terms energy: -476.161890 where: bonds (distance) C4'-P energy: -76.607 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -98.102 flat angles P-C4'-P energy: -61.810 tors. eta vs tors. theta energy: -154.833 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1734.371522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.371522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.371522 (E_RNA) where: Base-Base interactions energy: -974.260 where: short stacking energy: -403.365 Base-Backbone interact. energy: 0.380 local terms energy: -436.490928 where: bonds (distance) C4'-P energy: -75.191 bonds (distance) P-C4' energy: -68.758 flat angles C4'-P-C4' energy: -92.573 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -138.108 Dist. restrs. and SS energy: -324.000 (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: 304 Temperature: 1.200000 Total energy: -1636.273281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.273281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.073281 (E_RNA) where: Base-Base interactions energy: -951.639 where: short stacking energy: -369.442 Base-Backbone interact. energy: -0.195 local terms energy: -380.239166 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -68.883 flat angles C4'-P-C4' energy: -90.746 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -118.564 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: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1590.422098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.422098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.822098 (E_RNA) where: Base-Base interactions energy: -875.483 where: short stacking energy: -346.904 Base-Backbone interact. energy: -3.222 local terms energy: -402.116716 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -79.698 flat angles C4'-P-C4' energy: -84.517 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -115.484 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1510.481792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.481792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.281792 (E_RNA) where: Base-Base interactions energy: -827.497 where: short stacking energy: -337.314 Base-Backbone interact. energy: 0.423 local terms energy: -361.207082 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -90.821 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -98.128 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1337.943743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.943743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.543743 (E_RNA) where: Base-Base interactions energy: -704.821 where: short stacking energy: -285.906 Base-Backbone interact. energy: 0.819 local terms energy: -349.542124 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -50.679 tors. eta vs tors. theta energy: -80.600 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: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1984.337242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.337242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.337242 (E_RNA) where: Base-Base interactions energy: -1151.550 where: short stacking energy: -476.596 Base-Backbone interact. energy: -3.006 local terms energy: -505.781353 where: bonds (distance) C4'-P energy: -92.052 bonds (distance) P-C4' energy: -86.696 flat angles C4'-P-C4' energy: -100.076 flat angles P-C4'-P energy: -69.633 tors. eta vs tors. theta energy: -157.325 Dist. restrs. and SS energy: -324.000 (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: 305 Temperature: 0.950000 Total energy: -1950.771299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.771299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.171299 (E_RNA) where: Base-Base interactions energy: -1138.915 where: short stacking energy: -451.048 Base-Backbone interact. energy: 5.996 local terms energy: -499.252604 where: bonds (distance) C4'-P energy: -87.639 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -70.537 tors. eta vs tors. theta energy: -161.592 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1877.337026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.337026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.337026 (E_RNA) where: Base-Base interactions energy: -1091.484 where: short stacking energy: -453.427 Base-Backbone interact. energy: -0.891 local terms energy: -478.962291 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -78.187 flat angles C4'-P-C4' energy: -107.897 flat angles P-C4'-P energy: -67.047 tors. eta vs tors. theta energy: -146.780 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1844.783109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.783109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.183109 (E_RNA) where: Base-Base interactions energy: -1041.074 where: short stacking energy: -428.765 Base-Backbone interact. energy: -1.629 local terms energy: -483.480838 where: bonds (distance) C4'-P energy: -91.279 bonds (distance) P-C4' energy: -84.691 flat angles C4'-P-C4' energy: -96.274 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -147.661 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1790.807424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.807424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.607424 (E_RNA) where: Base-Base interactions energy: -1042.962 where: short stacking energy: -428.037 Base-Backbone interact. energy: -1.075 local terms energy: -442.570027 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -78.302 flat angles C4'-P-C4' energy: -95.786 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -137.752 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: 305 Temperature: 1.150000 Total energy: -1694.767443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.567443 (E_RNA) where: Base-Base interactions energy: -940.078 where: short stacking energy: -376.108 Base-Backbone interact. energy: -1.023 local terms energy: -440.465963 where: bonds (distance) C4'-P energy: -84.709 bonds (distance) P-C4' energy: -76.150 flat angles C4'-P-C4' energy: -89.273 flat angles P-C4'-P energy: -61.147 tors. eta vs tors. theta energy: -129.187 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1635.468532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.468532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.068532 (E_RNA) where: Base-Base interactions energy: -942.588 where: short stacking energy: -362.972 Base-Backbone interact. energy: -2.038 local terms energy: -397.442556 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -73.445 flat angles C4'-P-C4' energy: -83.412 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -111.903 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: 305 Temperature: 1.250000 Total energy: -1604.740572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.740572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.340572 (E_RNA) where: Base-Base interactions energy: -905.499 where: short stacking energy: -349.273 Base-Backbone interact. energy: 1.952 local terms energy: -398.793875 where: bonds (distance) C4'-P energy: -74.080 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -86.794 flat angles P-C4'-P energy: -57.680 tors. eta vs tors. theta energy: -117.971 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1432.928447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.928447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.128447 (E_RNA) where: Base-Base interactions energy: -782.423 where: short stacking energy: -313.289 Base-Backbone interact. energy: 4.334 local terms energy: -356.039325 where: bonds (distance) C4'-P energy: -77.974 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -69.249 flat angles P-C4'-P energy: -54.041 tors. eta vs tors. theta energy: -91.569 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1351.651134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.651134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.651134 (E_RNA) where: Base-Base interactions energy: -738.099 where: short stacking energy: -271.639 Base-Backbone interact. energy: -1.860 local terms energy: -323.691697 where: bonds (distance) C4'-P energy: -71.627 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -70.780 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -81.731 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1988.854434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.854434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.854434 (E_RNA) where: Base-Base interactions energy: -1158.178 where: short stacking energy: -468.423 Base-Backbone interact. energy: -2.297 local terms energy: -504.379530 where: bonds (distance) C4'-P energy: -95.603 bonds (distance) P-C4' energy: -88.800 flat angles C4'-P-C4' energy: -97.003 flat angles P-C4'-P energy: -70.014 tors. eta vs tors. theta energy: -152.959 Dist. restrs. and SS energy: -324.000 (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: 306 Temperature: 0.950000 Total energy: -1944.454578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.454578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.454578 (E_RNA) where: Base-Base interactions energy: -1124.305 where: short stacking energy: -457.010 Base-Backbone interact. energy: -0.796 local terms energy: -504.353887 where: bonds (distance) C4'-P energy: -85.181 bonds (distance) P-C4' energy: -86.447 flat angles C4'-P-C4' energy: -96.771 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -161.893 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: 306 Temperature: 1.000000 Total energy: -1909.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.638917 (E_RNA) where: Base-Base interactions energy: -1076.070 where: short stacking energy: -442.652 Base-Backbone interact. energy: -1.223 local terms energy: -508.346210 where: bonds (distance) C4'-P energy: -85.950 bonds (distance) P-C4' energy: -96.247 flat angles C4'-P-C4' energy: -98.024 flat angles P-C4'-P energy: -70.490 tors. eta vs tors. theta energy: -157.636 Dist. restrs. and SS energy: -324.000 (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: 306 Temperature: 1.050000 Total energy: -1828.016361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.816361 (E_RNA) where: Base-Base interactions energy: -1057.424 where: short stacking energy: -434.207 Base-Backbone interact. energy: 0.550 local terms energy: -466.942025 where: bonds (distance) C4'-P energy: -78.173 bonds (distance) P-C4' energy: -79.360 flat angles C4'-P-C4' energy: -103.260 flat angles P-C4'-P energy: -62.881 tors. eta vs tors. theta energy: -143.268 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: 306 Temperature: 1.100000 Total energy: -1774.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.366402 (E_RNA) where: Base-Base interactions energy: -1030.364 where: short stacking energy: -421.225 Base-Backbone interact. energy: -2.059 local terms energy: -435.943929 where: bonds (distance) C4'-P energy: -73.369 bonds (distance) P-C4' energy: -78.181 flat angles C4'-P-C4' energy: -94.532 flat angles P-C4'-P energy: -66.714 tors. eta vs tors. theta energy: -123.149 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: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1753.362941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.362941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.362941 (E_RNA) where: Base-Base interactions energy: -996.329 where: short stacking energy: -396.724 Base-Backbone interact. energy: 0.096 local terms energy: -442.129388 where: bonds (distance) C4'-P energy: -83.220 bonds (distance) P-C4' energy: -75.619 flat angles C4'-P-C4' energy: -87.616 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -129.192 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: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1667.906772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.906772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.506772 (E_RNA) where: Base-Base interactions energy: -955.744 where: short stacking energy: -375.033 Base-Backbone interact. energy: 1.932 local terms energy: -402.694268 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -98.162 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -123.594 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1626.906494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.906494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.306494 (E_RNA) where: Base-Base interactions energy: -909.425 where: short stacking energy: -357.508 Base-Backbone interact. energy: -3.545 local terms energy: -404.336272 where: bonds (distance) C4'-P energy: -88.428 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -79.524 flat angles P-C4'-P energy: -53.245 tors. eta vs tors. theta energy: -120.588 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1508.535943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.535943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.935943 (E_RNA) where: Base-Base interactions energy: -828.093 where: short stacking energy: -349.877 Base-Backbone interact. energy: -0.003 local terms energy: -388.839953 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -88.314 flat angles C4'-P-C4' energy: -87.079 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -101.192 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1325.433596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.433596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.233596 (E_RNA) where: Base-Base interactions energy: -696.398 where: short stacking energy: -261.199 Base-Backbone interact. energy: -0.011 local terms energy: -351.825169 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -84.424 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -92.577 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1991.994558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.994558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.594558 (E_RNA) where: Base-Base interactions energy: -1147.958 where: short stacking energy: -485.266 Base-Backbone interact. energy: -1.036 local terms energy: -513.600598 where: bonds (distance) C4'-P energy: -88.221 bonds (distance) P-C4' energy: -93.046 flat angles C4'-P-C4' energy: -107.887 flat angles P-C4'-P energy: -66.943 tors. eta vs tors. theta energy: -157.504 Dist. restrs. and SS energy: -329.400 (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: 307 Temperature: 0.950000 Total energy: -1959.496958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.496958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.496958 (E_RNA) where: Base-Base interactions energy: -1148.531 where: short stacking energy: -481.364 Base-Backbone interact. energy: -1.162 local terms energy: -503.803991 where: bonds (distance) C4'-P energy: -91.185 bonds (distance) P-C4' energy: -84.053 flat angles C4'-P-C4' energy: -104.872 flat angles P-C4'-P energy: -63.011 tors. eta vs tors. theta energy: -160.684 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: 307 Temperature: 1.000000 Total energy: -1869.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.331610 (E_RNA) where: Base-Base interactions energy: -1056.138 where: short stacking energy: -414.824 Base-Backbone interact. energy: -1.184 local terms energy: -495.009817 where: bonds (distance) C4'-P energy: -93.418 bonds (distance) P-C4' energy: -84.711 flat angles C4'-P-C4' energy: -96.297 flat angles P-C4'-P energy: -75.605 tors. eta vs tors. theta energy: -144.978 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1821.453319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.453319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.053319 (E_RNA) where: Base-Base interactions energy: -1069.995 where: short stacking energy: -440.051 Base-Backbone interact. energy: -0.481 local terms energy: -448.576791 where: bonds (distance) C4'-P energy: -76.922 bonds (distance) P-C4' energy: -78.062 flat angles C4'-P-C4' energy: -100.892 flat angles P-C4'-P energy: -56.129 tors. eta vs tors. theta energy: -136.571 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: 307 Temperature: 1.100000 Total energy: -1740.701687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.701687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.101687 (E_RNA) where: Base-Base interactions energy: -1006.181 where: short stacking energy: -405.431 Base-Backbone interact. energy: 2.936 local terms energy: -418.856881 where: bonds (distance) C4'-P energy: -65.030 bonds (distance) P-C4' energy: -66.824 flat angles C4'-P-C4' energy: -93.523 flat angles P-C4'-P energy: -67.263 tors. eta vs tors. theta energy: -126.217 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: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1751.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.855962 (E_RNA) where: Base-Base interactions energy: -999.121 where: short stacking energy: -410.222 Base-Backbone interact. energy: -1.301 local terms energy: -425.433431 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -72.975 flat angles C4'-P-C4' energy: -85.715 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -139.559 Dist. restrs. and SS energy: -325.800 (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: 307 Temperature: 1.200000 Total energy: -1668.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.388306 (E_RNA) where: Base-Base interactions energy: -946.748 where: short stacking energy: -381.069 Base-Backbone interact. energy: 6.749 local terms energy: -422.389192 where: bonds (distance) C4'-P energy: -76.370 bonds (distance) P-C4' energy: -76.834 flat angles C4'-P-C4' energy: -81.197 flat angles P-C4'-P energy: -67.455 tors. eta vs tors. theta energy: -120.533 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1618.992981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.992981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.192981 (E_RNA) where: Base-Base interactions energy: -911.988 where: short stacking energy: -342.665 Base-Backbone interact. energy: -0.417 local terms energy: -398.788844 where: bonds (distance) C4'-P energy: -71.495 bonds (distance) P-C4' energy: -80.618 flat angles C4'-P-C4' energy: -72.910 flat angles P-C4'-P energy: -66.035 tors. eta vs tors. theta energy: -107.732 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: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1505.652619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.652619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.852619 (E_RNA) where: Base-Base interactions energy: -836.038 where: short stacking energy: -332.731 Base-Backbone interact. energy: 3.877 local terms energy: -392.691535 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -90.425 flat angles P-C4'-P energy: -40.021 tors. eta vs tors. theta energy: -108.777 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1322.182083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.182083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.582083 (E_RNA) where: Base-Base interactions energy: -711.134 where: short stacking energy: -292.903 Base-Backbone interact. energy: 0.259 local terms energy: -346.707507 where: bonds (distance) C4'-P energy: -75.054 bonds (distance) P-C4' energy: -73.551 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -50.695 tors. eta vs tors. theta energy: -81.186 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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1976.830390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.830390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.230390 (E_RNA) where: Base-Base interactions energy: -1134.255 where: short stacking energy: -466.976 Base-Backbone interact. energy: -1.380 local terms energy: -513.595441 where: bonds (distance) C4'-P energy: -87.097 bonds (distance) P-C4' energy: -92.556 flat angles C4'-P-C4' energy: -104.342 flat angles P-C4'-P energy: -73.147 tors. eta vs tors. theta energy: -156.454 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1943.597964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.597964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.197964 (E_RNA) where: Base-Base interactions energy: -1140.021 where: short stacking energy: -464.076 Base-Backbone interact. energy: 0.994 local terms energy: -475.171747 where: bonds (distance) C4'-P energy: -78.425 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -104.797 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -142.967 Dist. restrs. and SS energy: -329.400 (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: 308 Temperature: 1.000000 Total energy: -1864.286895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.286895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.086895 (E_RNA) where: Base-Base interactions energy: -1066.063 where: short stacking energy: -449.192 Base-Backbone interact. energy: -2.621 local terms energy: -482.403678 where: bonds (distance) C4'-P energy: -85.272 bonds (distance) P-C4' energy: -93.951 flat angles C4'-P-C4' energy: -93.459 flat angles P-C4'-P energy: -65.697 tors. eta vs tors. theta energy: -144.025 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1809.186699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.186699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.986699 (E_RNA) where: Base-Base interactions energy: -1035.710 where: short stacking energy: -426.780 Base-Backbone interact. energy: 1.160 local terms energy: -443.436071 where: bonds (distance) C4'-P energy: -84.630 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -90.890 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -142.817 Dist. restrs. and SS energy: -331.200 (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: 308 Temperature: 1.100000 Total energy: -1788.316327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.316327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.716327 (E_RNA) where: Base-Base interactions energy: -1026.578 where: short stacking energy: -411.419 Base-Backbone interact. energy: 0.568 local terms energy: -443.706282 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -73.071 flat angles C4'-P-C4' energy: -102.807 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -139.849 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1741.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.087192 (E_RNA) where: Base-Base interactions energy: -985.072 where: short stacking energy: -400.106 Base-Backbone interact. energy: -0.815 local terms energy: -446.199974 where: bonds (distance) C4'-P energy: -81.762 bonds (distance) P-C4' energy: -74.752 flat angles C4'-P-C4' energy: -99.417 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -126.894 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: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1644.808769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.808769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.008769 (E_RNA) where: Base-Base interactions energy: -931.484 where: short stacking energy: -399.059 Base-Backbone interact. energy: -0.480 local terms energy: -396.044789 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -72.267 flat angles C4'-P-C4' energy: -86.757 flat angles P-C4'-P energy: -53.026 tors. eta vs tors. theta energy: -127.163 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1702.126050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.126050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.526050 (E_RNA) where: Base-Base interactions energy: -959.476 where: short stacking energy: -391.073 Base-Backbone interact. energy: -1.192 local terms energy: -431.858125 where: bonds (distance) C4'-P energy: -80.441 bonds (distance) P-C4' energy: -73.258 flat angles C4'-P-C4' energy: -90.477 flat angles P-C4'-P energy: -59.194 tors. eta vs tors. theta energy: -128.489 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1517.434790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.434790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.634790 (E_RNA) where: Base-Base interactions energy: -854.016 where: short stacking energy: -340.488 Base-Backbone interact. energy: 3.357 local terms energy: -385.975810 where: bonds (distance) C4'-P energy: -68.740 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -84.364 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -103.301 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1356.859779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.859779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.859779 (E_RNA) where: Base-Base interactions energy: -746.801 where: short stacking energy: -297.625 Base-Backbone interact. energy: 1.649 local terms energy: -332.707365 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -69.344 flat angles C4'-P-C4' energy: -73.372 flat angles P-C4'-P energy: -49.859 tors. eta vs tors. theta energy: -77.800 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1985.372970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.372970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.172970 (E_RNA) where: Base-Base interactions energy: -1175.551 where: short stacking energy: -485.649 Base-Backbone interact. energy: 0.059 local terms energy: -505.681618 where: bonds (distance) C4'-P energy: -69.385 bonds (distance) P-C4' energy: -99.883 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -74.499 tors. eta vs tors. theta energy: -156.581 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: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1967.207408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.207408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.807408 (E_RNA) where: Base-Base interactions energy: -1134.063 where: short stacking energy: -458.288 Base-Backbone interact. energy: 1.104 local terms energy: -495.848195 where: bonds (distance) C4'-P energy: -87.656 bonds (distance) P-C4' energy: -85.218 flat angles C4'-P-C4' energy: -97.091 flat angles P-C4'-P energy: -76.545 tors. eta vs tors. theta energy: -149.339 Dist. restrs. and SS energy: -338.400 (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: 309 Temperature: 1.000000 Total energy: -1874.819913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.819913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.819913 (E_RNA) where: Base-Base interactions energy: -1066.556 where: short stacking energy: -423.540 Base-Backbone interact. energy: -1.590 local terms energy: -500.673695 where: bonds (distance) C4'-P energy: -85.925 bonds (distance) P-C4' energy: -98.186 flat angles C4'-P-C4' energy: -100.080 flat angles P-C4'-P energy: -73.473 tors. eta vs tors. theta energy: -143.009 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1831.072522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.072522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.272522 (E_RNA) where: Base-Base interactions energy: -1037.790 where: short stacking energy: -432.000 Base-Backbone interact. energy: -0.135 local terms energy: -485.347141 where: bonds (distance) C4'-P energy: -90.740 bonds (distance) P-C4' energy: -93.026 flat angles C4'-P-C4' energy: -95.114 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -143.872 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1781.629129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.629129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.229129 (E_RNA) where: Base-Base interactions energy: -1028.077 where: short stacking energy: -432.463 Base-Backbone interact. energy: 0.442 local terms energy: -442.594149 where: bonds (distance) C4'-P energy: -76.536 bonds (distance) P-C4' energy: -71.727 flat angles C4'-P-C4' energy: -89.403 flat angles P-C4'-P energy: -67.023 tors. eta vs tors. theta energy: -137.905 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1723.896072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.896072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.096072 (E_RNA) where: Base-Base interactions energy: -986.586 where: short stacking energy: -398.798 Base-Backbone interact. energy: 1.524 local terms energy: -431.033258 where: bonds (distance) C4'-P energy: -82.875 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -87.910 flat angles P-C4'-P energy: -63.309 tors. eta vs tors. theta energy: -125.945 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1676.982001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.982001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.582001 (E_RNA) where: Base-Base interactions energy: -959.789 where: short stacking energy: -370.392 Base-Backbone interact. energy: -1.597 local terms energy: -413.195466 where: bonds (distance) C4'-P energy: -73.842 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -93.603 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -113.744 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1639.455062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.255062 (E_RNA) where: Base-Base interactions energy: -916.963 where: short stacking energy: -358.270 Base-Backbone interact. energy: 3.057 local terms energy: -412.348129 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -73.716 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -135.148 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1508.496593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.496593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.896593 (E_RNA) where: Base-Base interactions energy: -845.349 where: short stacking energy: -337.236 Base-Backbone interact. energy: -0.979 local terms energy: -352.568039 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -80.791 flat angles P-C4'-P energy: -50.066 tors. eta vs tors. theta energy: -109.973 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: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1353.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.580745 (E_RNA) where: Base-Base interactions energy: -726.676 where: short stacking energy: -291.292 Base-Backbone interact. energy: 1.038 local terms energy: -357.943037 where: bonds (distance) C4'-P energy: -69.594 bonds (distance) P-C4' energy: -87.995 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -56.815 tors. eta vs tors. theta energy: -69.966 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2008.464147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.464147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.864147 (E_RNA) where: Base-Base interactions energy: -1140.807 where: short stacking energy: -469.368 Base-Backbone interact. energy: -1.794 local terms energy: -538.263241 where: bonds (distance) C4'-P energy: -104.239 bonds (distance) P-C4' energy: -87.992 flat angles C4'-P-C4' energy: -106.707 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -160.844 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1975.520478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.520478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.520478 (E_RNA) where: Base-Base interactions energy: -1148.529 where: short stacking energy: -471.208 Base-Backbone interact. energy: -2.068 local terms energy: -491.923498 where: bonds (distance) C4'-P energy: -81.494 bonds (distance) P-C4' energy: -81.373 flat angles C4'-P-C4' energy: -105.805 flat angles P-C4'-P energy: -74.788 tors. eta vs tors. theta energy: -148.464 Dist. restrs. and SS energy: -333.000 (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: 310 Temperature: 1.000000 Total energy: -1873.713383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.713383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.913383 (E_RNA) where: Base-Base interactions energy: -1090.002 where: short stacking energy: -444.261 Base-Backbone interact. energy: -1.239 local terms energy: -465.672192 where: bonds (distance) C4'-P energy: -74.547 bonds (distance) P-C4' energy: -81.586 flat angles C4'-P-C4' energy: -96.205 flat angles P-C4'-P energy: -66.591 tors. eta vs tors. theta energy: -146.743 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1856.746445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.746445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.546445 (E_RNA) where: Base-Base interactions energy: -1070.823 where: short stacking energy: -438.647 Base-Backbone interact. energy: -1.796 local terms energy: -470.927719 where: bonds (distance) C4'-P energy: -79.236 bonds (distance) P-C4' energy: -92.120 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -59.856 tors. eta vs tors. theta energy: -144.424 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: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1790.623671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.623671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.223671 (E_RNA) where: Base-Base interactions energy: -1050.400 where: short stacking energy: -425.710 Base-Backbone interact. energy: 0.324 local terms energy: -438.148154 where: bonds (distance) C4'-P energy: -76.405 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -86.546 flat angles P-C4'-P energy: -61.629 tors. eta vs tors. theta energy: -138.178 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1725.986956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.986956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.186956 (E_RNA) where: Base-Base interactions energy: -968.144 where: short stacking energy: -400.296 Base-Backbone interact. energy: 6.243 local terms energy: -447.286458 where: bonds (distance) C4'-P energy: -76.748 bonds (distance) P-C4' energy: -79.415 flat angles C4'-P-C4' energy: -93.317 flat angles P-C4'-P energy: -74.239 tors. eta vs tors. theta energy: -123.566 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1667.004117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.004117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.004117 (E_RNA) where: Base-Base interactions energy: -980.031 where: short stacking energy: -399.137 Base-Backbone interact. energy: 0.103 local terms energy: -390.076014 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -88.430 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -120.587 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: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1635.085518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.085518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.685518 (E_RNA) where: Base-Base interactions energy: -908.985 where: short stacking energy: -373.805 Base-Backbone interact. energy: 3.747 local terms energy: -427.447296 where: bonds (distance) C4'-P energy: -74.040 bonds (distance) P-C4' energy: -74.730 flat angles C4'-P-C4' energy: -99.807 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -124.685 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1521.562781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.562781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.562781 (E_RNA) where: Base-Base interactions energy: -832.751 where: short stacking energy: -337.543 Base-Backbone interact. energy: -0.844 local terms energy: -390.968031 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -61.021 flat angles C4'-P-C4' energy: -91.696 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -115.317 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1361.118613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.118613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.318613 (E_RNA) where: Base-Base interactions energy: -718.772 where: short stacking energy: -278.312 Base-Backbone interact. energy: 0.024 local terms energy: -361.570218 where: bonds (distance) C4'-P energy: -59.305 bonds (distance) P-C4' energy: -83.392 flat angles C4'-P-C4' energy: -92.915 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -79.579 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1987.967418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.967418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.967418 (E_RNA) where: Base-Base interactions energy: -1154.995 where: short stacking energy: -476.473 Base-Backbone interact. energy: -1.514 local terms energy: -507.458560 where: bonds (distance) C4'-P energy: -85.705 bonds (distance) P-C4' energy: -94.144 flat angles C4'-P-C4' energy: -96.651 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -165.199 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1950.737082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.737082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.137082 (E_RNA) where: Base-Base interactions energy: -1139.242 where: short stacking energy: -474.909 Base-Backbone interact. energy: 2.364 local terms energy: -495.259116 where: bonds (distance) C4'-P energy: -82.456 bonds (distance) P-C4' energy: -86.337 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -68.328 tors. eta vs tors. theta energy: -154.927 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1901.620888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.620888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.420888 (E_RNA) where: Base-Base interactions energy: -1102.062 where: short stacking energy: -467.451 Base-Backbone interact. energy: -1.938 local terms energy: -475.421253 where: bonds (distance) C4'-P energy: -78.376 bonds (distance) P-C4' energy: -92.846 flat angles C4'-P-C4' energy: -101.814 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -147.405 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1827.273500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.273500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.273500 (E_RNA) where: Base-Base interactions energy: -1058.132 where: short stacking energy: -438.323 Base-Backbone interact. energy: 1.178 local terms energy: -464.319913 where: bonds (distance) C4'-P energy: -73.597 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -96.006 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -153.719 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: 311 Temperature: 1.100000 Total energy: -1779.324558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.324558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.524558 (E_RNA) where: Base-Base interactions energy: -1012.797 where: short stacking energy: -416.714 Base-Backbone interact. energy: -0.680 local terms energy: -440.047574 where: bonds (distance) C4'-P energy: -86.195 bonds (distance) P-C4' energy: -77.798 flat angles C4'-P-C4' energy: -85.292 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -136.368 Dist. restrs. and SS energy: -325.800 (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: 311 Temperature: 1.150000 Total energy: -1695.017036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.017036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.017036 (E_RNA) where: Base-Base interactions energy: -972.656 where: short stacking energy: -397.662 Base-Backbone interact. energy: -0.975 local terms energy: -415.386677 where: bonds (distance) C4'-P energy: -67.542 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -90.212 flat angles P-C4'-P energy: -58.723 tors. eta vs tors. theta energy: -127.273 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: 311 Temperature: 1.200000 Total energy: -1703.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.813991 (E_RNA) where: Base-Base interactions energy: -962.560 where: short stacking energy: -385.201 Base-Backbone interact. energy: 0.624 local terms energy: -433.878874 where: bonds (distance) C4'-P energy: -77.823 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -121.132 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1648.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.213863 (E_RNA) where: Base-Base interactions energy: -940.437 where: short stacking energy: -377.726 Base-Backbone interact. energy: 5.334 local terms energy: -405.111230 where: bonds (distance) C4'-P energy: -83.397 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -76.763 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -120.681 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1541.396523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.396523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.196523 (E_RNA) where: Base-Base interactions energy: -890.539 where: short stacking energy: -333.087 Base-Backbone interact. energy: -1.735 local terms energy: -362.923095 where: bonds (distance) C4'-P energy: -87.853 bonds (distance) P-C4' energy: -58.944 flat angles C4'-P-C4' energy: -79.620 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -104.232 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1354.394174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.394174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.394174 (E_RNA) where: Base-Base interactions energy: -737.589 where: short stacking energy: -285.541 Base-Backbone interact. energy: 1.585 local terms energy: -339.390884 where: bonds (distance) C4'-P energy: -70.971 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -92.519 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -80.336 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1998.164211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.164211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.764211 (E_RNA) where: Base-Base interactions energy: -1167.076 where: short stacking energy: -484.206 Base-Backbone interact. energy: -1.457 local terms energy: -518.230918 where: bonds (distance) C4'-P energy: -91.428 bonds (distance) P-C4' energy: -75.879 flat angles C4'-P-C4' energy: -111.894 flat angles P-C4'-P energy: -71.721 tors. eta vs tors. theta energy: -167.309 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1972.207250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.207250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.207250 (E_RNA) where: Base-Base interactions energy: -1150.695 where: short stacking energy: -480.504 Base-Backbone interact. energy: -0.648 local terms energy: -505.864206 where: bonds (distance) C4'-P energy: -86.967 bonds (distance) P-C4' energy: -96.221 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -156.494 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1865.326610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.326610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.926610 (E_RNA) where: Base-Base interactions energy: -1092.676 where: short stacking energy: -449.715 Base-Backbone interact. energy: 0.589 local terms energy: -461.839548 where: bonds (distance) C4'-P energy: -78.951 bonds (distance) P-C4' energy: -83.705 flat angles C4'-P-C4' energy: -98.003 flat angles P-C4'-P energy: -56.316 tors. eta vs tors. theta energy: -144.864 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: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1869.865585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.865585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.265585 (E_RNA) where: Base-Base interactions energy: -1064.925 where: short stacking energy: -416.673 Base-Backbone interact. energy: -1.174 local terms energy: -485.165785 where: bonds (distance) C4'-P energy: -81.020 bonds (distance) P-C4' energy: -86.659 flat angles C4'-P-C4' energy: -103.325 flat angles P-C4'-P energy: -71.384 tors. eta vs tors. theta energy: -142.778 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1775.840032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.840032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.040032 (E_RNA) where: Base-Base interactions energy: -1016.329 where: short stacking energy: -430.515 Base-Backbone interact. energy: -0.272 local terms energy: -451.438852 where: bonds (distance) C4'-P energy: -68.065 bonds (distance) P-C4' energy: -89.372 flat angles C4'-P-C4' energy: -89.813 flat angles P-C4'-P energy: -66.962 tors. eta vs tors. theta energy: -137.227 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1723.103921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.103921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.903921 (E_RNA) where: Base-Base interactions energy: -985.565 where: short stacking energy: -398.486 Base-Backbone interact. energy: 0.207 local terms energy: -433.545426 where: bonds (distance) C4'-P energy: -80.621 bonds (distance) P-C4' energy: -63.862 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -52.826 tors. eta vs tors. theta energy: -137.304 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1716.552941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.552941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.552941 (E_RNA) where: Base-Base interactions energy: -1000.733 where: short stacking energy: -400.387 Base-Backbone interact. energy: 0.420 local terms energy: -419.239603 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -78.531 flat angles C4'-P-C4' energy: -92.747 flat angles P-C4'-P energy: -66.962 tors. eta vs tors. theta energy: -125.461 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: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1638.697134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.697134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.097134 (E_RNA) where: Base-Base interactions energy: -915.620 where: short stacking energy: -357.721 Base-Backbone interact. energy: 2.147 local terms energy: -415.624396 where: bonds (distance) C4'-P energy: -74.100 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -90.651 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -134.526 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1534.201126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.201126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.801126 (E_RNA) where: Base-Base interactions energy: -845.438 where: short stacking energy: -339.510 Base-Backbone interact. energy: -1.592 local terms energy: -375.771566 where: bonds (distance) C4'-P energy: -64.971 bonds (distance) P-C4' energy: -70.576 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -65.227 tors. eta vs tors. theta energy: -110.236 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: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1359.962732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.962732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.562732 (E_RNA) where: Base-Base interactions energy: -750.189 where: short stacking energy: -302.455 Base-Backbone interact. energy: 0.189 local terms energy: -334.562748 where: bonds (distance) C4'-P energy: -72.345 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -79.060 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -87.647 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1989.896189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.896189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.896189 (E_RNA) where: Base-Base interactions energy: -1155.070 where: short stacking energy: -476.084 Base-Backbone interact. energy: -0.075 local terms energy: -510.751440 where: bonds (distance) C4'-P energy: -82.808 bonds (distance) P-C4' energy: -85.556 flat angles C4'-P-C4' energy: -109.122 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -163.181 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1970.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.163157 (E_RNA) where: Base-Base interactions energy: -1153.792 where: short stacking energy: -469.554 Base-Backbone interact. energy: -0.421 local terms energy: -508.950173 where: bonds (distance) C4'-P energy: -93.795 bonds (distance) P-C4' energy: -89.442 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -72.383 tors. eta vs tors. theta energy: -147.092 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: 313 Temperature: 1.000000 Total energy: -1866.598676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.598676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.398676 (E_RNA) where: Base-Base interactions energy: -1075.516 where: short stacking energy: -439.165 Base-Backbone interact. energy: 0.519 local terms energy: -487.401591 where: bonds (distance) C4'-P energy: -88.952 bonds (distance) P-C4' energy: -90.495 flat angles C4'-P-C4' energy: -102.825 flat angles P-C4'-P energy: -66.867 tors. eta vs tors. theta energy: -138.263 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: 313 Temperature: 1.050000 Total energy: -1862.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.305281 (E_RNA) where: Base-Base interactions energy: -1053.748 where: short stacking energy: -439.039 Base-Backbone interact. energy: -1.178 local terms energy: -487.379014 where: bonds (distance) C4'-P energy: -93.120 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -100.515 flat angles P-C4'-P energy: -65.574 tors. eta vs tors. theta energy: -151.209 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1809.502575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.502575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.902575 (E_RNA) where: Base-Base interactions energy: -1044.267 where: short stacking energy: -430.787 Base-Backbone interact. energy: -0.967 local terms energy: -445.668409 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -72.470 flat angles C4'-P-C4' energy: -87.049 flat angles P-C4'-P energy: -66.410 tors. eta vs tors. theta energy: -147.588 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1727.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.431498 (E_RNA) where: Base-Base interactions energy: -994.435 where: short stacking energy: -388.104 Base-Backbone interact. energy: 1.966 local terms energy: -421.962576 where: bonds (distance) C4'-P energy: -74.354 bonds (distance) P-C4' energy: -74.616 flat angles C4'-P-C4' energy: -81.371 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -129.524 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: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1684.962820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.962820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.962820 (E_RNA) where: Base-Base interactions energy: -967.108 where: short stacking energy: -389.659 Base-Backbone interact. energy: 3.041 local terms energy: -414.895947 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -78.958 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -63.974 tors. eta vs tors. theta energy: -123.433 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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1626.311675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.311675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.511675 (E_RNA) where: Base-Base interactions energy: -910.308 where: short stacking energy: -369.213 Base-Backbone interact. energy: -1.018 local terms energy: -416.186105 where: bonds (distance) C4'-P energy: -73.735 bonds (distance) P-C4' energy: -80.141 flat angles C4'-P-C4' energy: -82.604 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -127.547 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1532.596990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.596990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.796990 (E_RNA) where: Base-Base interactions energy: -839.960 where: short stacking energy: -351.334 Base-Backbone interact. energy: 0.675 local terms energy: -394.511585 where: bonds (distance) C4'-P energy: -76.043 bonds (distance) P-C4' energy: -73.726 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -58.202 tors. eta vs tors. theta energy: -111.648 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1409.349626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.349626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.949626 (E_RNA) where: Base-Base interactions energy: -757.183 where: short stacking energy: -288.266 Base-Backbone interact. energy: -1.454 local terms energy: -348.312822 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -86.011 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -86.932 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1974.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.507878 (E_RNA) where: Base-Base interactions energy: -1137.320 where: short stacking energy: -473.455 Base-Backbone interact. energy: 0.006 local terms energy: -524.194305 where: bonds (distance) C4'-P energy: -94.483 bonds (distance) P-C4' energy: -88.532 flat angles C4'-P-C4' energy: -102.549 flat angles P-C4'-P energy: -75.500 tors. eta vs tors. theta energy: -163.130 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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1963.832718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.832718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.432718 (E_RNA) where: Base-Base interactions energy: -1122.552 where: short stacking energy: -458.395 Base-Backbone interact. energy: -0.006 local terms energy: -511.874041 where: bonds (distance) C4'-P energy: -96.254 bonds (distance) P-C4' energy: -92.667 flat angles C4'-P-C4' energy: -101.685 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -146.636 Dist. restrs. and SS energy: -329.400 (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: 314 Temperature: 1.000000 Total energy: -1850.463584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.463584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.063584 (E_RNA) where: Base-Base interactions energy: -1060.339 where: short stacking energy: -432.327 Base-Backbone interact. energy: -1.470 local terms energy: -477.255456 where: bonds (distance) C4'-P energy: -88.219 bonds (distance) P-C4' energy: -85.071 flat angles C4'-P-C4' energy: -97.600 flat angles P-C4'-P energy: -66.720 tors. eta vs tors. theta energy: -139.645 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1858.547106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.547106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.547106 (E_RNA) where: Base-Base interactions energy: -1067.968 where: short stacking energy: -422.015 Base-Backbone interact. energy: -1.675 local terms energy: -482.903723 where: bonds (distance) C4'-P energy: -80.036 bonds (distance) P-C4' energy: -85.394 flat angles C4'-P-C4' energy: -102.366 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -145.326 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: 314 Temperature: 1.100000 Total energy: -1768.953261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.953261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.353261 (E_RNA) where: Base-Base interactions energy: -966.491 where: short stacking energy: -400.552 Base-Backbone interact. energy: -0.778 local terms energy: -474.084238 where: bonds (distance) C4'-P energy: -91.689 bonds (distance) P-C4' energy: -84.362 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -63.927 tors. eta vs tors. theta energy: -134.961 Dist. restrs. and SS energy: -327.600 (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: 314 Temperature: 1.150000 Total energy: -1702.831796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.831796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.231796 (E_RNA) where: Base-Base interactions energy: -980.297 where: short stacking energy: -393.756 Base-Backbone interact. energy: -2.824 local terms energy: -401.111400 where: bonds (distance) C4'-P energy: -67.603 bonds (distance) P-C4' energy: -65.415 flat angles C4'-P-C4' energy: -85.507 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -135.829 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1706.505007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.505007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.305007 (E_RNA) where: Base-Base interactions energy: -981.371 where: short stacking energy: -404.607 Base-Backbone interact. energy: 2.070 local terms energy: -432.004697 where: bonds (distance) C4'-P energy: -78.739 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -94.976 flat angles P-C4'-P energy: -64.382 tors. eta vs tors. theta energy: -136.854 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: 314 Temperature: 1.250000 Total energy: -1603.046001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.046001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.246001 (E_RNA) where: Base-Base interactions energy: -890.547 where: short stacking energy: -360.354 Base-Backbone interact. energy: 1.719 local terms energy: -406.418285 where: bonds (distance) C4'-P energy: -85.677 bonds (distance) P-C4' energy: -77.005 flat angles C4'-P-C4' energy: -77.075 flat angles P-C4'-P energy: -49.987 tors. eta vs tors. theta energy: -116.674 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1549.404466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.404466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.604466 (E_RNA) where: Base-Base interactions energy: -855.818 where: short stacking energy: -363.108 Base-Backbone interact. energy: -0.806 local terms energy: -393.980817 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -79.218 flat angles C4'-P-C4' energy: -76.603 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -112.332 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1361.489210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.489210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.489210 (E_RNA) where: Base-Base interactions energy: -724.736 where: short stacking energy: -275.344 Base-Backbone interact. energy: 2.714 local terms energy: -342.467246 where: bonds (distance) C4'-P energy: -71.478 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -80.599 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -77.174 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2004.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.052895 (E_RNA) where: Base-Base interactions energy: -1170.150 where: short stacking energy: -499.378 Base-Backbone interact. energy: -2.279 local terms energy: -525.624429 where: bonds (distance) C4'-P energy: -84.057 bonds (distance) P-C4' energy: -92.126 flat angles C4'-P-C4' energy: -109.101 flat angles P-C4'-P energy: -73.152 tors. eta vs tors. theta energy: -167.189 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1954.251242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.251242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.251242 (E_RNA) where: Base-Base interactions energy: -1149.001 where: short stacking energy: -455.221 Base-Backbone interact. energy: 3.021 local terms energy: -493.271716 where: bonds (distance) C4'-P energy: -89.631 bonds (distance) P-C4' energy: -88.732 flat angles C4'-P-C4' energy: -101.694 flat angles P-C4'-P energy: -60.292 tors. eta vs tors. theta energy: -152.922 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1850.333635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.333635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.933635 (E_RNA) where: Base-Base interactions energy: -1049.137 where: short stacking energy: -430.247 Base-Backbone interact. energy: -2.193 local terms energy: -487.602960 where: bonds (distance) C4'-P energy: -93.821 bonds (distance) P-C4' energy: -84.665 flat angles C4'-P-C4' energy: -101.247 flat angles P-C4'-P energy: -59.621 tors. eta vs tors. theta energy: -148.250 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1874.539596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.539596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.139596 (E_RNA) where: Base-Base interactions energy: -1083.910 where: short stacking energy: -451.117 Base-Backbone interact. energy: 1.381 local terms energy: -480.609829 where: bonds (distance) C4'-P energy: -86.513 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -100.648 flat angles P-C4'-P energy: -65.225 tors. eta vs tors. theta energy: -151.247 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1790.500703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.500703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.100703 (E_RNA) where: Base-Base interactions energy: -1024.245 where: short stacking energy: -427.482 Base-Backbone interact. energy: -0.562 local terms energy: -436.293930 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -91.824 flat angles P-C4'-P energy: -59.249 tors. eta vs tors. theta energy: -132.962 Dist. restrs. and SS energy: -329.400 (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: 315 Temperature: 1.150000 Total energy: -1742.899770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.899770 (E_RNA) where: Base-Base interactions energy: -998.992 where: short stacking energy: -399.311 Base-Backbone interact. energy: 2.936 local terms energy: -449.843298 where: bonds (distance) C4'-P energy: -65.640 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -94.316 flat angles P-C4'-P energy: -67.235 tors. eta vs tors. theta energy: -133.624 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: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1673.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.066354 (E_RNA) where: Base-Base interactions energy: -960.020 where: short stacking energy: -396.458 Base-Backbone interact. energy: -1.240 local terms energy: -418.806492 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -63.644 flat angles C4'-P-C4' energy: -90.798 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -130.889 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1630.876157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.876157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.276157 (E_RNA) where: Base-Base interactions energy: -923.592 where: short stacking energy: -369.006 Base-Backbone interact. energy: 2.964 local terms energy: -391.648064 where: bonds (distance) C4'-P energy: -71.626 bonds (distance) P-C4' energy: -65.322 flat angles C4'-P-C4' energy: -81.058 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -123.062 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1557.337514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.337514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.137514 (E_RNA) where: Base-Base interactions energy: -861.397 where: short stacking energy: -353.637 Base-Backbone interact. energy: 3.161 local terms energy: -385.901992 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -107.969 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1328.176666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.176666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.976666 (E_RNA) where: Base-Base interactions energy: -720.897 where: short stacking energy: -285.419 Base-Backbone interact. energy: 0.426 local terms energy: -330.506347 where: bonds (distance) C4'-P energy: -55.610 bonds (distance) P-C4' energy: -78.867 flat angles C4'-P-C4' energy: -66.040 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -87.853 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1999.178223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.178223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.778223 (E_RNA) where: Base-Base interactions energy: -1177.008 where: short stacking energy: -506.788 Base-Backbone interact. energy: -1.447 local terms energy: -509.323533 where: bonds (distance) C4'-P energy: -85.305 bonds (distance) P-C4' energy: -91.222 flat angles C4'-P-C4' energy: -95.838 flat angles P-C4'-P energy: -71.526 tors. eta vs tors. theta energy: -165.433 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1934.822252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.822252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.222252 (E_RNA) where: Base-Base interactions energy: -1121.867 where: short stacking energy: -463.405 Base-Backbone interact. energy: -0.725 local terms energy: -502.630432 where: bonds (distance) C4'-P energy: -94.110 bonds (distance) P-C4' energy: -86.391 flat angles C4'-P-C4' energy: -103.426 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -150.710 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: 316 Temperature: 1.000000 Total energy: -1875.888041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.888041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.688041 (E_RNA) where: Base-Base interactions energy: -1069.889 where: short stacking energy: -434.176 Base-Backbone interact. energy: -0.553 local terms energy: -483.245397 where: bonds (distance) C4'-P energy: -77.011 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -101.824 flat angles P-C4'-P energy: -75.873 tors. eta vs tors. theta energy: -144.394 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: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1863.592080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.592080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.392080 (E_RNA) where: Base-Base interactions energy: -1068.385 where: short stacking energy: -436.302 Base-Backbone interact. energy: 0.433 local terms energy: -473.439461 where: bonds (distance) C4'-P energy: -84.065 bonds (distance) P-C4' energy: -75.544 flat angles C4'-P-C4' energy: -106.345 flat angles P-C4'-P energy: -76.333 tors. eta vs tors. theta energy: -131.153 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1819.937107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.937107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.137107 (E_RNA) where: Base-Base interactions energy: -1051.346 where: short stacking energy: -425.866 Base-Backbone interact. energy: -2.203 local terms energy: -458.587978 where: bonds (distance) C4'-P energy: -83.386 bonds (distance) P-C4' energy: -81.773 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -62.578 tors. eta vs tors. theta energy: -142.705 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: 316 Temperature: 1.150000 Total energy: -1770.598762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.598762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.798762 (E_RNA) where: Base-Base interactions energy: -1010.597 where: short stacking energy: -416.122 Base-Backbone interact. energy: 1.730 local terms energy: -444.931653 where: bonds (distance) C4'-P energy: -61.824 bonds (distance) P-C4' energy: -71.369 flat angles C4'-P-C4' energy: -93.441 flat angles P-C4'-P energy: -75.418 tors. eta vs tors. theta energy: -142.879 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: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1694.630478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.630478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.630478 (E_RNA) where: Base-Base interactions energy: -958.904 where: short stacking energy: -368.034 Base-Backbone interact. energy: 1.233 local terms energy: -421.959139 where: bonds (distance) C4'-P energy: -80.904 bonds (distance) P-C4' energy: -81.279 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -129.928 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1612.307008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.307008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.107008 (E_RNA) where: Base-Base interactions energy: -914.162 where: short stacking energy: -384.444 Base-Backbone interact. energy: 3.308 local terms energy: -388.253033 where: bonds (distance) C4'-P energy: -70.138 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -85.516 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -128.327 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1520.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.164313 (E_RNA) where: Base-Base interactions energy: -870.775 where: short stacking energy: -327.711 Base-Backbone interact. energy: -0.672 local terms energy: -350.717604 where: bonds (distance) C4'-P energy: -66.111 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -101.085 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: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1403.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.411427 (E_RNA) where: Base-Base interactions energy: -726.632 where: short stacking energy: -261.424 Base-Backbone interact. energy: 1.111 local terms energy: -375.890052 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -98.159 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -91.075 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2009.031731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.031731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.231731 (E_RNA) where: Base-Base interactions energy: -1170.612 where: short stacking energy: -487.326 Base-Backbone interact. energy: -0.825 local terms energy: -529.794226 where: bonds (distance) C4'-P energy: -97.642 bonds (distance) P-C4' energy: -95.745 flat angles C4'-P-C4' energy: -99.786 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -164.756 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: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1954.974043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.974043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.774043 (E_RNA) where: Base-Base interactions energy: -1158.906 where: short stacking energy: -473.048 Base-Backbone interact. energy: -2.160 local terms energy: -480.708028 where: bonds (distance) C4'-P energy: -85.584 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -98.286 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -149.118 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: 317 Temperature: 1.000000 Total energy: -1860.688700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.688700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.488700 (E_RNA) where: Base-Base interactions energy: -1074.042 where: short stacking energy: -446.979 Base-Backbone interact. energy: -0.909 local terms energy: -463.537461 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -95.509 flat angles P-C4'-P energy: -62.244 tors. eta vs tors. theta energy: -149.662 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1787.360383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.360383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.960383 (E_RNA) where: Base-Base interactions energy: -1005.486 where: short stacking energy: -407.125 Base-Backbone interact. energy: -1.398 local terms energy: -451.076144 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -94.318 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -133.319 Dist. restrs. and SS energy: -329.400 (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: 317 Temperature: 1.100000 Total energy: -1815.712019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.712019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.512019 (E_RNA) where: Base-Base interactions energy: -1066.808 where: short stacking energy: -428.790 Base-Backbone interact. energy: 4.359 local terms energy: -449.062183 where: bonds (distance) C4'-P energy: -61.764 bonds (distance) P-C4' energy: -78.641 flat angles C4'-P-C4' energy: -101.896 flat angles P-C4'-P energy: -68.719 tors. eta vs tors. theta energy: -138.042 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1775.620363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.620363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.220363 (E_RNA) where: Base-Base interactions energy: -1021.921 where: short stacking energy: -418.226 Base-Backbone interact. energy: 1.030 local terms energy: -434.328825 where: bonds (distance) C4'-P energy: -69.892 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -92.626 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -131.521 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1639.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.694152 (E_RNA) where: Base-Base interactions energy: -926.671 where: short stacking energy: -370.085 Base-Backbone interact. energy: -1.389 local terms energy: -416.633850 where: bonds (distance) C4'-P energy: -74.906 bonds (distance) P-C4' energy: -86.374 flat angles C4'-P-C4' energy: -81.425 flat angles P-C4'-P energy: -62.435 tors. eta vs tors. theta energy: -111.494 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: 317 Temperature: 1.250000 Total energy: -1650.754673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.754673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.954673 (E_RNA) where: Base-Base interactions energy: -913.798 where: short stacking energy: -376.556 Base-Backbone interact. energy: -0.924 local terms energy: -410.232488 where: bonds (distance) C4'-P energy: -69.538 bonds (distance) P-C4' energy: -66.923 flat angles C4'-P-C4' energy: -91.549 flat angles P-C4'-P energy: -56.238 tors. eta vs tors. theta energy: -125.985 Dist. restrs. and SS energy: -325.800 (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: 317 Temperature: 1.300000 Total energy: -1542.476225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.476225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.876225 (E_RNA) where: Base-Base interactions energy: -845.481 where: short stacking energy: -348.921 Base-Backbone interact. energy: -0.263 local terms energy: -369.132868 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -68.128 flat angles C4'-P-C4' energy: -87.013 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -111.119 Dist. restrs. and SS energy: -327.600 (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: 317 Temperature: 1.350000 Total energy: -1351.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.922944 (E_RNA) where: Base-Base interactions energy: -742.776 where: short stacking energy: -300.296 Base-Backbone interact. energy: 6.863 local terms energy: -337.010802 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -69.945 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -78.711 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: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1984.254728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.254728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.054728 (E_RNA) where: Base-Base interactions energy: -1148.640 where: short stacking energy: -477.573 Base-Backbone interact. energy: 0.022 local terms energy: -513.437081 where: bonds (distance) C4'-P energy: -86.919 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -101.417 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -160.383 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1959.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.943554 (E_RNA) where: Base-Base interactions energy: -1121.154 where: short stacking energy: -466.501 Base-Backbone interact. energy: -3.398 local terms energy: -509.391281 where: bonds (distance) C4'-P energy: -101.509 bonds (distance) P-C4' energy: -85.688 flat angles C4'-P-C4' energy: -102.299 flat angles P-C4'-P energy: -64.709 tors. eta vs tors. theta energy: -155.186 Dist. restrs. and SS energy: -325.800 (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: 318 Temperature: 1.000000 Total energy: -1862.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.983213 (E_RNA) where: Base-Base interactions energy: -1062.773 where: short stacking energy: -441.758 Base-Backbone interact. energy: -1.673 local terms energy: -493.537277 where: bonds (distance) C4'-P energy: -94.949 bonds (distance) P-C4' energy: -78.396 flat angles C4'-P-C4' energy: -95.466 flat angles P-C4'-P energy: -73.179 tors. eta vs tors. theta energy: -151.547 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1840.212217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.212217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.412217 (E_RNA) where: Base-Base interactions energy: -1055.344 where: short stacking energy: -426.240 Base-Backbone interact. energy: -2.501 local terms energy: -456.567013 where: bonds (distance) C4'-P energy: -74.650 bonds (distance) P-C4' energy: -86.006 flat angles C4'-P-C4' energy: -86.768 flat angles P-C4'-P energy: -67.155 tors. eta vs tors. theta energy: -141.988 Dist. restrs. and SS energy: -325.800 (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: 318 Temperature: 1.100000 Total energy: -1814.770170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.770170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.570170 (E_RNA) where: Base-Base interactions energy: -1040.791 where: short stacking energy: -442.944 Base-Backbone interact. energy: 1.203 local terms energy: -461.983002 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -77.116 flat angles C4'-P-C4' energy: -96.897 flat angles P-C4'-P energy: -64.795 tors. eta vs tors. theta energy: -150.287 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1742.183955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.183955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.983955 (E_RNA) where: Base-Base interactions energy: -975.461 where: short stacking energy: -396.128 Base-Backbone interact. energy: -3.128 local terms energy: -450.394632 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -81.840 flat angles C4'-P-C4' energy: -99.902 flat angles P-C4'-P energy: -61.821 tors. eta vs tors. theta energy: -131.353 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1658.382736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.382736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.982736 (E_RNA) where: Base-Base interactions energy: -945.070 where: short stacking energy: -377.481 Base-Backbone interact. energy: -1.312 local terms energy: -400.600587 where: bonds (distance) C4'-P energy: -81.103 bonds (distance) P-C4' energy: -75.894 flat angles C4'-P-C4' energy: -86.365 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -121.446 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1585.329731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.329731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.329731 (E_RNA) where: Base-Base interactions energy: -907.307 where: short stacking energy: -345.910 Base-Backbone interact. energy: -0.180 local terms energy: -380.842608 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -74.180 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -115.179 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1536.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.300232 (E_RNA) where: Base-Base interactions energy: -853.407 where: short stacking energy: -345.140 Base-Backbone interact. energy: 0.620 local terms energy: -377.513818 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -63.414 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -56.108 tors. eta vs tors. theta energy: -112.118 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1338.891795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.891795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.491795 (E_RNA) where: Base-Base interactions energy: -727.036 where: short stacking energy: -279.381 Base-Backbone interact. energy: -1.627 local terms energy: -334.829018 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -69.759 flat angles C4'-P-C4' energy: -75.314 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -81.757 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1986.944356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.944356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.344356 (E_RNA) where: Base-Base interactions energy: -1163.378 where: short stacking energy: -491.524 Base-Backbone interact. energy: -0.373 local terms energy: -513.593291 where: bonds (distance) C4'-P energy: -88.169 bonds (distance) P-C4' energy: -88.494 flat angles C4'-P-C4' energy: -101.874 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -160.441 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: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1951.421259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.421259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.821259 (E_RNA) where: Base-Base interactions energy: -1134.939 where: short stacking energy: -466.546 Base-Backbone interact. energy: -1.278 local terms energy: -505.603797 where: bonds (distance) C4'-P energy: -103.377 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -97.357 flat angles P-C4'-P energy: -66.814 tors. eta vs tors. theta energy: -146.627 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: 319 Temperature: 1.000000 Total energy: -1867.275785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.275785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.275785 (E_RNA) where: Base-Base interactions energy: -1057.923 where: short stacking energy: -433.486 Base-Backbone interact. energy: -1.940 local terms energy: -492.412424 where: bonds (distance) C4'-P energy: -81.062 bonds (distance) P-C4' energy: -84.333 flat angles C4'-P-C4' energy: -106.575 flat angles P-C4'-P energy: -69.584 tors. eta vs tors. theta energy: -150.858 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1860.827617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.827617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.427617 (E_RNA) where: Base-Base interactions energy: -1070.292 where: short stacking energy: -443.675 Base-Backbone interact. energy: -0.127 local terms energy: -479.008973 where: bonds (distance) C4'-P energy: -84.623 bonds (distance) P-C4' energy: -80.303 flat angles C4'-P-C4' energy: -102.443 flat angles P-C4'-P energy: -66.232 tors. eta vs tors. theta energy: -145.408 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1793.195906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.195906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.795906 (E_RNA) where: Base-Base interactions energy: -994.851 where: short stacking energy: -429.096 Base-Backbone interact. energy: -1.537 local terms energy: -467.407348 where: bonds (distance) C4'-P energy: -89.953 bonds (distance) P-C4' energy: -85.966 flat angles C4'-P-C4' energy: -88.453 flat angles P-C4'-P energy: -65.974 tors. eta vs tors. theta energy: -137.061 Dist. restrs. and SS energy: -329.400 (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: 319 Temperature: 1.150000 Total energy: -1724.993422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.993422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.993422 (E_RNA) where: Base-Base interactions energy: -970.430 where: short stacking energy: -380.110 Base-Backbone interact. energy: 4.318 local terms energy: -452.881203 where: bonds (distance) C4'-P energy: -73.619 bonds (distance) P-C4' energy: -91.728 flat angles C4'-P-C4' energy: -97.178 flat angles P-C4'-P energy: -66.860 tors. eta vs tors. theta energy: -123.495 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1685.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.065655 (E_RNA) where: Base-Base interactions energy: -953.278 where: short stacking energy: -385.331 Base-Backbone interact. energy: 2.191 local terms energy: -426.978583 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -67.139 flat angles C4'-P-C4' energy: -102.177 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -123.144 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1664.338625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.338625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.338625 (E_RNA) where: Base-Base interactions energy: -950.767 where: short stacking energy: -388.814 Base-Backbone interact. energy: -1.913 local terms energy: -414.658377 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -67.503 flat angles C4'-P-C4' energy: -82.882 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -128.382 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1516.357539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.357539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.557539 (E_RNA) where: Base-Base interactions energy: -831.957 where: short stacking energy: -342.001 Base-Backbone interact. energy: -1.151 local terms energy: -384.449006 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -64.600 flat angles C4'-P-C4' energy: -82.054 flat angles P-C4'-P energy: -64.325 tors. eta vs tors. theta energy: -105.161 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1319.878385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.878385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.678385 (E_RNA) where: Base-Base interactions energy: -688.978 where: short stacking energy: -277.657 Base-Backbone interact. energy: 2.644 local terms energy: -347.343701 where: bonds (distance) C4'-P energy: -74.362 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -85.755 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -79.900 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1998.850801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.850801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.650801 (E_RNA) where: Base-Base interactions energy: -1163.923 where: short stacking energy: -485.561 Base-Backbone interact. energy: -0.274 local terms energy: -530.453184 where: bonds (distance) C4'-P energy: -89.985 bonds (distance) P-C4' energy: -97.275 flat angles C4'-P-C4' energy: -108.541 flat angles P-C4'-P energy: -76.146 tors. eta vs tors. theta energy: -158.506 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1946.874576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.874576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.474576 (E_RNA) where: Base-Base interactions energy: -1116.139 where: short stacking energy: -463.801 Base-Backbone interact. energy: 0.625 local terms energy: -501.960345 where: bonds (distance) C4'-P energy: -86.158 bonds (distance) P-C4' energy: -93.595 flat angles C4'-P-C4' energy: -100.785 flat angles P-C4'-P energy: -68.256 tors. eta vs tors. theta energy: -153.166 Dist. restrs. and SS energy: -329.400 (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: 320 Temperature: 1.000000 Total energy: -1872.849553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.849553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.249553 (E_RNA) where: Base-Base interactions energy: -1067.908 where: short stacking energy: -444.788 Base-Backbone interact. energy: 0.563 local terms energy: -486.905052 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -103.443 flat angles P-C4'-P energy: -73.166 tors. eta vs tors. theta energy: -144.416 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1843.807572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.807572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.207572 (E_RNA) where: Base-Base interactions energy: -1062.030 where: short stacking energy: -448.318 Base-Backbone interact. energy: -1.597 local terms energy: -470.581295 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -104.790 flat angles P-C4'-P energy: -64.275 tors. eta vs tors. theta energy: -143.986 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1794.986656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.986656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.586656 (E_RNA) where: Base-Base interactions energy: -1018.375 where: short stacking energy: -423.447 Base-Backbone interact. energy: -0.488 local terms energy: -464.723743 where: bonds (distance) C4'-P energy: -75.110 bonds (distance) P-C4' energy: -89.891 flat angles C4'-P-C4' energy: -92.319 flat angles P-C4'-P energy: -62.405 tors. eta vs tors. theta energy: -144.999 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: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1738.938163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.938163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.538163 (E_RNA) where: Base-Base interactions energy: -996.267 where: short stacking energy: -401.024 Base-Backbone interact. energy: 2.840 local terms energy: -434.111730 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -102.905 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -130.031 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: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1675.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.639387 (E_RNA) where: Base-Base interactions energy: -931.871 where: short stacking energy: -376.529 Base-Backbone interact. energy: 1.460 local terms energy: -419.228977 where: bonds (distance) C4'-P energy: -81.332 bonds (distance) P-C4' energy: -77.120 flat angles C4'-P-C4' energy: -85.060 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -123.857 Dist. restrs. and SS energy: -325.800 (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: 320 Temperature: 1.250000 Total energy: -1697.296604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.296604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.896604 (E_RNA) where: Base-Base interactions energy: -963.146 where: short stacking energy: -381.135 Base-Backbone interact. energy: 3.134 local terms energy: -425.885189 where: bonds (distance) C4'-P energy: -87.485 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -85.396 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -126.147 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1532.575105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.575105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.575105 (E_RNA) where: Base-Base interactions energy: -857.120 where: short stacking energy: -331.260 Base-Backbone interact. energy: -1.724 local terms energy: -367.730959 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -98.780 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -111.675 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1328.557579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.557579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.157579 (E_RNA) where: Base-Base interactions energy: -697.649 where: short stacking energy: -278.552 Base-Backbone interact. energy: -0.273 local terms energy: -346.235486 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -76.058 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -87.022 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1996.095604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.095604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.495604 (E_RNA) where: Base-Base interactions energy: -1148.866 where: short stacking energy: -492.328 Base-Backbone interact. energy: -1.075 local terms energy: -527.554298 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -91.640 flat angles C4'-P-C4' energy: -109.812 flat angles P-C4'-P energy: -74.579 tors. eta vs tors. theta energy: -165.019 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: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1953.702264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.702264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.102264 (E_RNA) where: Base-Base interactions energy: -1121.544 where: short stacking energy: -449.484 Base-Backbone interact. energy: -2.212 local terms energy: -502.346844 where: bonds (distance) C4'-P energy: -87.965 bonds (distance) P-C4' energy: -93.153 flat angles C4'-P-C4' energy: -103.173 flat angles P-C4'-P energy: -70.700 tors. eta vs tors. theta energy: -147.357 Dist. restrs. and SS energy: -327.600 (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: 321 Temperature: 1.000000 Total energy: -1854.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.287559 (E_RNA) where: Base-Base interactions energy: -1074.854 where: short stacking energy: -459.438 Base-Backbone interact. energy: 4.532 local terms energy: -461.965508 where: bonds (distance) C4'-P energy: -83.564 bonds (distance) P-C4' energy: -80.635 flat angles C4'-P-C4' energy: -95.587 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -140.283 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1827.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.852122 (E_RNA) where: Base-Base interactions energy: -1037.867 where: short stacking energy: -432.530 Base-Backbone interact. energy: 0.192 local terms energy: -482.176871 where: bonds (distance) C4'-P energy: -91.555 bonds (distance) P-C4' energy: -80.921 flat angles C4'-P-C4' energy: -95.900 flat angles P-C4'-P energy: -68.916 tors. eta vs tors. theta energy: -144.885 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1791.527629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.527629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.727629 (E_RNA) where: Base-Base interactions energy: -1032.177 where: short stacking energy: -404.843 Base-Backbone interact. energy: 0.278 local terms energy: -451.828282 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -89.457 flat angles C4'-P-C4' energy: -100.184 flat angles P-C4'-P energy: -59.971 tors. eta vs tors. theta energy: -140.066 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: 321 Temperature: 1.150000 Total energy: -1737.368998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.768998 (E_RNA) where: Base-Base interactions energy: -982.874 where: short stacking energy: -381.729 Base-Backbone interact. energy: 0.900 local terms energy: -436.794387 where: bonds (distance) C4'-P energy: -60.410 bonds (distance) P-C4' energy: -83.852 flat angles C4'-P-C4' energy: -91.456 flat angles P-C4'-P energy: -65.935 tors. eta vs tors. theta energy: -135.141 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1671.659079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.659079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.459079 (E_RNA) where: Base-Base interactions energy: -957.632 where: short stacking energy: -377.882 Base-Backbone interact. energy: -1.362 local terms energy: -399.465610 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -80.459 flat angles P-C4'-P energy: -60.775 tors. eta vs tors. theta energy: -125.487 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1696.078694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.078694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.478694 (E_RNA) where: Base-Base interactions energy: -971.118 where: short stacking energy: -384.672 Base-Backbone interact. energy: 1.952 local terms energy: -417.312654 where: bonds (distance) C4'-P energy: -79.565 bonds (distance) P-C4' energy: -66.255 flat angles C4'-P-C4' energy: -86.280 flat angles P-C4'-P energy: -59.939 tors. eta vs tors. theta energy: -125.273 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1596.173660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.173660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.973660 (E_RNA) where: Base-Base interactions energy: -879.114 where: short stacking energy: -339.795 Base-Backbone interact. energy: -1.742 local terms energy: -402.117709 where: bonds (distance) C4'-P energy: -73.904 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -77.910 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -122.389 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1377.474019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.474019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.474019 (E_RNA) where: Base-Base interactions energy: -734.259 where: short stacking energy: -265.283 Base-Backbone interact. energy: -0.058 local terms energy: -346.157153 where: bonds (distance) C4'-P energy: -79.071 bonds (distance) P-C4' energy: -66.297 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -81.128 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2000.764124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.764124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.564124 (E_RNA) where: Base-Base interactions energy: -1171.226 where: short stacking energy: -497.445 Base-Backbone interact. energy: -1.154 local terms energy: -524.183742 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -92.023 flat angles C4'-P-C4' energy: -108.001 flat angles P-C4'-P energy: -75.658 tors. eta vs tors. theta energy: -164.411 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1936.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.668597 (E_RNA) where: Base-Base interactions energy: -1116.583 where: short stacking energy: -449.450 Base-Backbone interact. energy: -1.419 local terms energy: -494.665837 where: bonds (distance) C4'-P energy: -81.118 bonds (distance) P-C4' energy: -91.357 flat angles C4'-P-C4' energy: -100.746 flat angles P-C4'-P energy: -66.738 tors. eta vs tors. theta energy: -154.706 Dist. restrs. and SS energy: -324.000 (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: 322 Temperature: 1.000000 Total energy: -1881.066678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.066678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.066678 (E_RNA) where: Base-Base interactions energy: -1068.480 where: short stacking energy: -442.135 Base-Backbone interact. energy: 0.215 local terms energy: -488.801745 where: bonds (distance) C4'-P energy: -83.715 bonds (distance) P-C4' energy: -87.616 flat angles C4'-P-C4' energy: -104.043 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: -146.183 Dist. restrs. and SS energy: -324.000 (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: 322 Temperature: 1.050000 Total energy: -1824.968152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.968152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.368152 (E_RNA) where: Base-Base interactions energy: -1047.407 where: short stacking energy: -432.995 Base-Backbone interact. energy: 1.842 local terms energy: -460.803355 where: bonds (distance) C4'-P energy: -81.487 bonds (distance) P-C4' energy: -84.395 flat angles C4'-P-C4' energy: -89.815 flat angles P-C4'-P energy: -66.729 tors. eta vs tors. theta energy: -138.377 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1802.057822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.057822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.857822 (E_RNA) where: Base-Base interactions energy: -1023.696 where: short stacking energy: -418.069 Base-Backbone interact. energy: -1.729 local terms energy: -463.432848 where: bonds (distance) C4'-P energy: -80.181 bonds (distance) P-C4' energy: -70.582 flat angles C4'-P-C4' energy: -105.383 flat angles P-C4'-P energy: -62.826 tors. eta vs tors. theta energy: -144.462 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1724.150751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.150751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.950751 (E_RNA) where: Base-Base interactions energy: -965.208 where: short stacking energy: -392.161 Base-Backbone interact. energy: -1.158 local terms energy: -426.584361 where: bonds (distance) C4'-P energy: -76.717 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -78.449 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -139.021 Dist. restrs. and SS energy: -331.200 (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: 322 Temperature: 1.200000 Total energy: -1704.776766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.776766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.376766 (E_RNA) where: Base-Base interactions energy: -971.871 where: short stacking energy: -379.784 Base-Backbone interact. energy: -3.285 local terms energy: -400.221134 where: bonds (distance) C4'-P energy: -67.535 bonds (distance) P-C4' energy: -68.853 flat angles C4'-P-C4' energy: -87.088 flat angles P-C4'-P energy: -51.390 tors. eta vs tors. theta energy: -125.356 Dist. restrs. and SS energy: -329.400 (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: 322 Temperature: 1.250000 Total energy: -1606.450988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.050988 (E_RNA) where: Base-Base interactions energy: -871.172 where: short stacking energy: -364.857 Base-Backbone interact. energy: -1.184 local terms energy: -422.694293 where: bonds (distance) C4'-P energy: -88.560 bonds (distance) P-C4' energy: -72.642 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -58.856 tors. eta vs tors. theta energy: -114.226 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1614.173166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.173166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.373166 (E_RNA) where: Base-Base interactions energy: -906.056 where: short stacking energy: -355.979 Base-Backbone interact. energy: -0.581 local terms energy: -399.736538 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -91.626 flat angles P-C4'-P energy: -66.762 tors. eta vs tors. theta energy: -117.402 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1336.740736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.740736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.140736 (E_RNA) where: Base-Base interactions energy: -710.815 where: short stacking energy: -289.084 Base-Backbone interact. energy: 4.214 local terms energy: -329.540183 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -80.152 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -77.607 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2008.379197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.379197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.779197 (E_RNA) where: Base-Base interactions energy: -1175.013 where: short stacking energy: -494.292 Base-Backbone interact. energy: 0.663 local terms energy: -506.429789 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -90.748 flat angles C4'-P-C4' energy: -106.954 flat angles P-C4'-P energy: -65.601 tors. eta vs tors. theta energy: -163.795 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1938.736872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.736872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.536872 (E_RNA) where: Base-Base interactions energy: -1143.455 where: short stacking energy: -451.897 Base-Backbone interact. energy: -0.425 local terms energy: -481.657734 where: bonds (distance) C4'-P energy: -78.937 bonds (distance) P-C4' energy: -92.533 flat angles C4'-P-C4' energy: -101.151 flat angles P-C4'-P energy: -65.614 tors. eta vs tors. theta energy: -143.424 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1904.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.858754 (E_RNA) where: Base-Base interactions energy: -1104.068 where: short stacking energy: -467.057 Base-Backbone interact. energy: -3.151 local terms energy: -480.639587 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -88.874 flat angles C4'-P-C4' energy: -99.046 flat angles P-C4'-P energy: -70.454 tors. eta vs tors. theta energy: -152.687 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1830.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.372768 (E_RNA) where: Base-Base interactions energy: -1043.395 where: short stacking energy: -429.763 Base-Backbone interact. energy: 0.158 local terms energy: -474.135872 where: bonds (distance) C4'-P energy: -83.336 bonds (distance) P-C4' energy: -90.461 flat angles C4'-P-C4' energy: -96.457 flat angles P-C4'-P energy: -66.459 tors. eta vs tors. theta energy: -137.423 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1790.368520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.368520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.768520 (E_RNA) where: Base-Base interactions energy: -1004.081 where: short stacking energy: -409.196 Base-Backbone interact. energy: -3.284 local terms energy: -464.403569 where: bonds (distance) C4'-P energy: -84.840 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -91.736 flat angles P-C4'-P energy: -70.993 tors. eta vs tors. theta energy: -133.744 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1778.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.391932 (E_RNA) where: Base-Base interactions energy: -1018.907 where: short stacking energy: -405.066 Base-Backbone interact. energy: 2.348 local terms energy: -444.833444 where: bonds (distance) C4'-P energy: -60.431 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -97.638 flat angles P-C4'-P energy: -65.767 tors. eta vs tors. theta energy: -139.117 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1685.954754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.954754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.154754 (E_RNA) where: Base-Base interactions energy: -966.088 where: short stacking energy: -396.913 Base-Backbone interact. energy: -0.774 local terms energy: -420.292251 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -93.475 flat angles P-C4'-P energy: -49.320 tors. eta vs tors. theta energy: -131.163 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1602.286317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.286317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.286317 (E_RNA) where: Base-Base interactions energy: -861.227 where: short stacking energy: -349.306 Base-Backbone interact. energy: 3.935 local terms energy: -429.993596 where: bonds (distance) C4'-P energy: -78.695 bonds (distance) P-C4' energy: -78.312 flat angles C4'-P-C4' energy: -89.627 flat angles P-C4'-P energy: -66.447 tors. eta vs tors. theta energy: -116.912 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1597.315973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.315973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.315973 (E_RNA) where: Base-Base interactions energy: -888.539 where: short stacking energy: -342.219 Base-Backbone interact. energy: -0.369 local terms energy: -393.407669 where: bonds (distance) C4'-P energy: -78.510 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -111.357 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: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1427.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.420426 (E_RNA) where: Base-Base interactions energy: -778.634 where: short stacking energy: -311.321 Base-Backbone interact. energy: -0.164 local terms energy: -367.622557 where: bonds (distance) C4'-P energy: -65.171 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -87.493 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -87.603 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1976.487296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.487296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.487296 (E_RNA) where: Base-Base interactions energy: -1135.483 where: short stacking energy: -459.588 Base-Backbone interact. energy: -3.407 local terms energy: -513.598004 where: bonds (distance) C4'-P energy: -84.721 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -107.325 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -150.070 Dist. restrs. and SS energy: -324.000 (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: 324 Temperature: 0.950000 Total energy: -1975.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.015386 (E_RNA) where: Base-Base interactions energy: -1159.617 where: short stacking energy: -485.070 Base-Backbone interact. energy: -0.918 local terms energy: -508.481208 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -87.151 flat angles C4'-P-C4' energy: -101.936 flat angles P-C4'-P energy: -69.429 tors. eta vs tors. theta energy: -163.382 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: 324 Temperature: 1.000000 Total energy: -1892.169515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.169515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.769515 (E_RNA) where: Base-Base interactions energy: -1104.258 where: short stacking energy: -442.808 Base-Backbone interact. energy: 1.321 local terms energy: -468.832894 where: bonds (distance) C4'-P energy: -77.533 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -101.368 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -145.558 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1847.589323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.589323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.589323 (E_RNA) where: Base-Base interactions energy: -1067.321 where: short stacking energy: -430.867 Base-Backbone interact. energy: -1.715 local terms energy: -454.552518 where: bonds (distance) C4'-P energy: -74.313 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -95.485 flat angles P-C4'-P energy: -61.883 tors. eta vs tors. theta energy: -148.465 Dist. restrs. and SS energy: -324.000 (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: 324 Temperature: 1.100000 Total energy: -1786.908689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.908689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.708689 (E_RNA) where: Base-Base interactions energy: -1025.896 where: short stacking energy: -409.950 Base-Backbone interact. energy: 3.052 local terms energy: -459.864989 where: bonds (distance) C4'-P energy: -94.514 bonds (distance) P-C4' energy: -85.803 flat angles C4'-P-C4' energy: -89.466 flat angles P-C4'-P energy: -56.175 tors. eta vs tors. theta energy: -133.907 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: 324 Temperature: 1.150000 Total energy: -1792.675284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.675284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.075284 (E_RNA) where: Base-Base interactions energy: -1012.618 where: short stacking energy: -410.168 Base-Backbone interact. energy: -1.620 local terms energy: -459.837806 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -83.667 flat angles C4'-P-C4' energy: -95.107 flat angles P-C4'-P energy: -66.137 tors. eta vs tors. theta energy: -140.034 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: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1682.032574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.032574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.632574 (E_RNA) where: Base-Base interactions energy: -937.259 where: short stacking energy: -394.778 Base-Backbone interact. energy: -1.535 local terms energy: -431.838605 where: bonds (distance) C4'-P energy: -72.655 bonds (distance) P-C4' energy: -73.465 flat angles C4'-P-C4' energy: -92.334 flat angles P-C4'-P energy: -63.688 tors. eta vs tors. theta energy: -129.697 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1653.966230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.966230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.566230 (E_RNA) where: Base-Base interactions energy: -938.416 where: short stacking energy: -383.251 Base-Backbone interact. energy: -0.488 local terms energy: -403.662477 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -69.296 flat angles C4'-P-C4' energy: -87.293 flat angles P-C4'-P energy: -50.352 tors. eta vs tors. theta energy: -123.874 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1455.154374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.154374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.954374 (E_RNA) where: Base-Base interactions energy: -801.317 where: short stacking energy: -327.411 Base-Backbone interact. energy: 0.747 local terms energy: -368.384323 where: bonds (distance) C4'-P energy: -61.010 bonds (distance) P-C4' energy: -80.446 flat angles C4'-P-C4' energy: -81.093 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -95.799 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1550.783449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.783449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.583449 (E_RNA) where: Base-Base interactions energy: -861.924 where: short stacking energy: -337.480 Base-Backbone interact. energy: 1.680 local terms energy: -386.339171 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -91.239 flat angles P-C4'-P energy: -51.834 tors. eta vs tors. theta energy: -118.521 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1969.243808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.243808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.643808 (E_RNA) where: Base-Base interactions energy: -1132.492 where: short stacking energy: -463.183 Base-Backbone interact. energy: -2.176 local terms energy: -497.975794 where: bonds (distance) C4'-P energy: -90.555 bonds (distance) P-C4' energy: -80.171 flat angles C4'-P-C4' energy: -101.821 flat angles P-C4'-P energy: -76.489 tors. eta vs tors. theta energy: -148.940 Dist. restrs. and SS energy: -336.600 (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: 325 Temperature: 0.950000 Total energy: -1992.730133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.730133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.930133 (E_RNA) where: Base-Base interactions energy: -1138.970 where: short stacking energy: -479.164 Base-Backbone interact. energy: -1.025 local terms energy: -535.935227 where: bonds (distance) C4'-P energy: -95.225 bonds (distance) P-C4' energy: -91.840 flat angles C4'-P-C4' energy: -108.070 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -167.556 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1900.597551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.597551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.397551 (E_RNA) where: Base-Base interactions energy: -1089.288 where: short stacking energy: -441.323 Base-Backbone interact. energy: -0.862 local terms energy: -497.247356 where: bonds (distance) C4'-P energy: -82.990 bonds (distance) P-C4' energy: -88.739 flat angles C4'-P-C4' energy: -101.867 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -148.219 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1873.535766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.535766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.935766 (E_RNA) where: Base-Base interactions energy: -1095.827 where: short stacking energy: -440.757 Base-Backbone interact. energy: -1.729 local terms energy: -466.379652 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -86.105 flat angles C4'-P-C4' energy: -99.640 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -145.762 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: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1796.310788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.310788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.910788 (E_RNA) where: Base-Base interactions energy: -1016.963 where: short stacking energy: -429.288 Base-Backbone interact. energy: 4.728 local terms energy: -454.675141 where: bonds (distance) C4'-P energy: -68.248 bonds (distance) P-C4' energy: -68.268 flat angles C4'-P-C4' energy: -104.815 flat angles P-C4'-P energy: -69.151 tors. eta vs tors. theta energy: -144.192 Dist. restrs. and SS energy: -329.400 (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: 325 Temperature: 1.150000 Total energy: -1702.023552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.023552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.823552 (E_RNA) where: Base-Base interactions energy: -957.718 where: short stacking energy: -395.018 Base-Backbone interact. energy: -1.607 local terms energy: -420.498880 where: bonds (distance) C4'-P energy: -79.226 bonds (distance) P-C4' energy: -70.173 flat angles C4'-P-C4' energy: -87.239 flat angles P-C4'-P energy: -62.755 tors. eta vs tors. theta energy: -121.107 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1705.147029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.147029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.947029 (E_RNA) where: Base-Base interactions energy: -946.094 where: short stacking energy: -402.970 Base-Backbone interact. energy: -1.044 local terms energy: -435.808733 where: bonds (distance) C4'-P energy: -74.030 bonds (distance) P-C4' energy: -75.729 flat angles C4'-P-C4' energy: -88.543 flat angles P-C4'-P energy: -53.551 tors. eta vs tors. theta energy: -143.956 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: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1583.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.195154 (E_RNA) where: Base-Base interactions energy: -870.065 where: short stacking energy: -364.462 Base-Backbone interact. energy: -0.437 local terms energy: -396.693376 where: bonds (distance) C4'-P energy: -77.165 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -90.779 flat angles P-C4'-P energy: -59.035 tors. eta vs tors. theta energy: -110.832 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1473.363076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.363076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.963076 (E_RNA) where: Base-Base interactions energy: -807.954 where: short stacking energy: -293.864 Base-Backbone interact. energy: -0.774 local terms energy: -380.235166 where: bonds (distance) C4'-P energy: -75.219 bonds (distance) P-C4' energy: -83.014 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -50.832 tors. eta vs tors. theta energy: -91.546 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1533.007468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.007468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.407468 (E_RNA) where: Base-Base interactions energy: -854.382 where: short stacking energy: -342.881 Base-Backbone interact. energy: -1.477 local terms energy: -358.547839 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -80.787 flat angles C4'-P-C4' energy: -75.175 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -107.477 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: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1980.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.439600 (E_RNA) where: Base-Base interactions energy: -1169.948 where: short stacking energy: -478.681 Base-Backbone interact. energy: -0.387 local terms energy: -500.104644 where: bonds (distance) C4'-P energy: -84.038 bonds (distance) P-C4' energy: -88.857 flat angles C4'-P-C4' energy: -99.346 flat angles P-C4'-P energy: -72.484 tors. eta vs tors. theta energy: -155.380 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1961.502816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.502816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.502816 (E_RNA) where: Base-Base interactions energy: -1138.268 where: short stacking energy: -446.306 Base-Backbone interact. energy: -2.074 local terms energy: -506.161290 where: bonds (distance) C4'-P energy: -98.243 bonds (distance) P-C4' energy: -97.846 flat angles C4'-P-C4' energy: -100.472 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -145.856 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1903.051237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.051237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.051237 (E_RNA) where: Base-Base interactions energy: -1097.244 where: short stacking energy: -451.838 Base-Backbone interact. energy: 6.230 local terms energy: -497.037039 where: bonds (distance) C4'-P energy: -90.346 bonds (distance) P-C4' energy: -94.289 flat angles C4'-P-C4' energy: -100.962 flat angles P-C4'-P energy: -70.704 tors. eta vs tors. theta energy: -140.736 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1839.467877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.467877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.667877 (E_RNA) where: Base-Base interactions energy: -1063.143 where: short stacking energy: -428.373 Base-Backbone interact. energy: -0.389 local terms energy: -468.135420 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -90.583 flat angles C4'-P-C4' energy: -93.751 flat angles P-C4'-P energy: -72.409 tors. eta vs tors. theta energy: -136.789 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1767.813859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.813859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.213859 (E_RNA) where: Base-Base interactions energy: -987.895 where: short stacking energy: -414.763 Base-Backbone interact. energy: -1.856 local terms energy: -450.462409 where: bonds (distance) C4'-P energy: -77.616 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -100.268 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -126.967 Dist. restrs. and SS energy: -327.600 (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: 326 Temperature: 1.150000 Total energy: -1742.307190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.307190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.507190 (E_RNA) where: Base-Base interactions energy: -1011.014 where: short stacking energy: -393.778 Base-Backbone interact. energy: 1.432 local terms energy: -415.925248 where: bonds (distance) C4'-P energy: -83.223 bonds (distance) P-C4' energy: -68.205 flat angles C4'-P-C4' energy: -91.208 flat angles P-C4'-P energy: -52.850 tors. eta vs tors. theta energy: -120.440 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1732.053401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.053401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.253401 (E_RNA) where: Base-Base interactions energy: -965.245 where: short stacking energy: -366.773 Base-Backbone interact. energy: -0.766 local terms energy: -449.242736 where: bonds (distance) C4'-P energy: -80.054 bonds (distance) P-C4' energy: -84.290 flat angles C4'-P-C4' energy: -88.056 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -132.743 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: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1576.246773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.246773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.046773 (E_RNA) where: Base-Base interactions energy: -881.320 where: short stacking energy: -360.250 Base-Backbone interact. energy: 1.099 local terms energy: -400.825657 where: bonds (distance) C4'-P energy: -66.914 bonds (distance) P-C4' energy: -78.660 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -111.813 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1575.131939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.131939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.331939 (E_RNA) where: Base-Base interactions energy: -870.893 where: short stacking energy: -339.360 Base-Backbone interact. energy: -0.395 local terms energy: -396.044509 where: bonds (distance) C4'-P energy: -69.742 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -93.834 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -118.174 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1381.015744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.015744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.415744 (E_RNA) where: Base-Base interactions energy: -750.072 where: short stacking energy: -283.470 Base-Backbone interact. energy: -0.158 local terms energy: -339.185624 where: bonds (distance) C4'-P energy: -84.604 bonds (distance) P-C4' energy: -83.310 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -74.010 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1987.178632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.178632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.578632 (E_RNA) where: Base-Base interactions energy: -1159.434 where: short stacking energy: -494.525 Base-Backbone interact. energy: -3.251 local terms energy: -514.894048 where: bonds (distance) C4'-P energy: -82.594 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -104.917 flat angles P-C4'-P energy: -81.098 tors. eta vs tors. theta energy: -166.067 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1953.120794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.120794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.520794 (E_RNA) where: Base-Base interactions energy: -1130.145 where: short stacking energy: -454.256 Base-Backbone interact. energy: -1.421 local terms energy: -502.955198 where: bonds (distance) C4'-P energy: -87.793 bonds (distance) P-C4' energy: -86.944 flat angles C4'-P-C4' energy: -104.049 flat angles P-C4'-P energy: -70.757 tors. eta vs tors. theta energy: -153.412 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1882.751425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.751425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.951425 (E_RNA) where: Base-Base interactions energy: -1061.075 where: short stacking energy: -431.906 Base-Backbone interact. energy: -1.959 local terms energy: -493.917710 where: bonds (distance) C4'-P energy: -93.629 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -99.429 flat angles P-C4'-P energy: -68.680 tors. eta vs tors. theta energy: -144.670 Dist. restrs. and SS energy: -325.800 (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: 327 Temperature: 1.050000 Total energy: -1836.302611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.302611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.502611 (E_RNA) where: Base-Base interactions energy: -1068.570 where: short stacking energy: -428.716 Base-Backbone interact. energy: 0.857 local terms energy: -460.789870 where: bonds (distance) C4'-P energy: -83.258 bonds (distance) P-C4' energy: -71.306 flat angles C4'-P-C4' energy: -97.667 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -146.891 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1758.787407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.787407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.187407 (E_RNA) where: Base-Base interactions energy: -981.602 where: short stacking energy: -406.578 Base-Backbone interact. energy: 7.869 local terms energy: -457.454056 where: bonds (distance) C4'-P energy: -80.816 bonds (distance) P-C4' energy: -93.337 flat angles C4'-P-C4' energy: -87.221 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -132.760 Dist. restrs. and SS energy: -327.600 (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: 327 Temperature: 1.150000 Total energy: -1769.796686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.796686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.796686 (E_RNA) where: Base-Base interactions energy: -1011.731 where: short stacking energy: -390.824 Base-Backbone interact. energy: -0.917 local terms energy: -442.147934 where: bonds (distance) C4'-P energy: -81.113 bonds (distance) P-C4' energy: -76.138 flat angles C4'-P-C4' energy: -82.555 flat angles P-C4'-P energy: -66.877 tors. eta vs tors. theta energy: -135.464 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1757.476146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.476146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.276146 (E_RNA) where: Base-Base interactions energy: -1014.785 where: short stacking energy: -426.278 Base-Backbone interact. energy: -0.816 local terms energy: -428.675374 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -88.175 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -149.227 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: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1587.226112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.226112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.626112 (E_RNA) where: Base-Base interactions energy: -892.178 where: short stacking energy: -369.721 Base-Backbone interact. energy: -1.827 local terms energy: -392.620583 where: bonds (distance) C4'-P energy: -70.661 bonds (distance) P-C4' energy: -79.081 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -119.635 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: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1568.571619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.571619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.571619 (E_RNA) where: Base-Base interactions energy: -860.387 where: short stacking energy: -346.746 Base-Backbone interact. energy: -0.737 local terms energy: -392.448471 where: bonds (distance) C4'-P energy: -78.115 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -90.126 flat angles P-C4'-P energy: -58.737 tors. eta vs tors. theta energy: -104.961 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1332.406286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.406286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.006286 (E_RNA) where: Base-Base interactions energy: -729.543 where: short stacking energy: -271.439 Base-Backbone interact. energy: 1.537 local terms energy: -311.000046 where: bonds (distance) C4'-P energy: -59.941 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -79.609 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1988.685265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.685265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.685265 (E_RNA) where: Base-Base interactions energy: -1150.317 where: short stacking energy: -473.002 Base-Backbone interact. energy: -2.081 local terms energy: -512.287038 where: bonds (distance) C4'-P energy: -89.609 bonds (distance) P-C4' energy: -96.102 flat angles C4'-P-C4' energy: -100.027 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -163.665 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1950.069927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.069927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.069927 (E_RNA) where: Base-Base interactions energy: -1131.028 where: short stacking energy: -472.941 Base-Backbone interact. energy: -0.389 local terms energy: -494.653011 where: bonds (distance) C4'-P energy: -81.658 bonds (distance) P-C4' energy: -84.606 flat angles C4'-P-C4' energy: -110.385 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -151.235 Dist. restrs. and SS energy: -324.000 (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: 328 Temperature: 1.000000 Total energy: -1863.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.061047 (E_RNA) where: Base-Base interactions energy: -1081.823 where: short stacking energy: -442.012 Base-Backbone interact. energy: -1.214 local terms energy: -473.023591 where: bonds (distance) C4'-P energy: -77.119 bonds (distance) P-C4' energy: -77.756 flat angles C4'-P-C4' energy: -100.185 flat angles P-C4'-P energy: -68.518 tors. eta vs tors. theta energy: -149.446 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: 328 Temperature: 1.050000 Total energy: -1813.025499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.025499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.625499 (E_RNA) where: Base-Base interactions energy: -1062.167 where: short stacking energy: -421.215 Base-Backbone interact. energy: -3.091 local terms energy: -436.366983 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -90.910 flat angles C4'-P-C4' energy: -86.648 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -140.585 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1777.344210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.344210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.744210 (E_RNA) where: Base-Base interactions energy: -1013.295 where: short stacking energy: -417.709 Base-Backbone interact. energy: -1.050 local terms energy: -435.398918 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -95.806 flat angles P-C4'-P energy: -62.222 tors. eta vs tors. theta energy: -132.660 Dist. restrs. and SS energy: -327.600 (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: 328 Temperature: 1.150000 Total energy: -1790.910747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.910747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.710747 (E_RNA) where: Base-Base interactions energy: -1008.161 where: short stacking energy: -406.318 Base-Backbone interact. energy: 6.415 local terms energy: -466.964744 where: bonds (distance) C4'-P energy: -76.779 bonds (distance) P-C4' energy: -76.412 flat angles C4'-P-C4' energy: -98.313 flat angles P-C4'-P energy: -71.529 tors. eta vs tors. theta energy: -143.932 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: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1710.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.841017 (E_RNA) where: Base-Base interactions energy: -963.674 where: short stacking energy: -388.419 Base-Backbone interact. energy: 0.112 local terms energy: -428.279011 where: bonds (distance) C4'-P energy: -78.883 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -86.624 flat angles P-C4'-P energy: -54.338 tors. eta vs tors. theta energy: -128.518 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1605.318025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.318025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.518025 (E_RNA) where: Base-Base interactions energy: -884.518 where: short stacking energy: -352.031 Base-Backbone interact. energy: -0.235 local terms energy: -394.764629 where: bonds (distance) C4'-P energy: -59.490 bonds (distance) P-C4' energy: -86.214 flat angles C4'-P-C4' energy: -82.437 flat angles P-C4'-P energy: -46.694 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: -325.800 (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: 328 Temperature: 1.300000 Total energy: -1538.249118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.249118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.849118 (E_RNA) where: Base-Base interactions energy: -843.681 where: short stacking energy: -316.064 Base-Backbone interact. energy: 0.079 local terms energy: -392.247556 where: bonds (distance) C4'-P energy: -71.881 bonds (distance) P-C4' energy: -67.094 flat angles C4'-P-C4' energy: -84.783 flat angles P-C4'-P energy: -60.082 tors. eta vs tors. theta energy: -108.407 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: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1335.942485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.942485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.742485 (E_RNA) where: Base-Base interactions energy: -728.705 where: short stacking energy: -262.244 Base-Backbone interact. energy: -1.030 local terms energy: -320.007035 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -82.412 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -76.733 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1990.384730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.384730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.184730 (E_RNA) where: Base-Base interactions energy: -1154.040 where: short stacking energy: -485.783 Base-Backbone interact. energy: -1.274 local terms energy: -521.871406 where: bonds (distance) C4'-P energy: -93.215 bonds (distance) P-C4' energy: -86.667 flat angles C4'-P-C4' energy: -103.058 flat angles P-C4'-P energy: -76.236 tors. eta vs tors. theta energy: -162.695 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1937.946256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.946256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.146256 (E_RNA) where: Base-Base interactions energy: -1128.288 where: short stacking energy: -467.080 Base-Backbone interact. energy: -2.877 local terms energy: -480.981415 where: bonds (distance) C4'-P energy: -78.525 bonds (distance) P-C4' energy: -83.559 flat angles C4'-P-C4' energy: -107.255 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -150.067 Dist. restrs. and SS energy: -325.800 (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: 329 Temperature: 1.000000 Total energy: -1866.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.631127 (E_RNA) where: Base-Base interactions energy: -1068.286 where: short stacking energy: -435.757 Base-Backbone interact. energy: -3.116 local terms energy: -489.229558 where: bonds (distance) C4'-P energy: -83.246 bonds (distance) P-C4' energy: -96.260 flat angles C4'-P-C4' energy: -97.797 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -141.693 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1844.946065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.946065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.146065 (E_RNA) where: Base-Base interactions energy: -1048.188 where: short stacking energy: -428.171 Base-Backbone interact. energy: -1.772 local terms energy: -478.185894 where: bonds (distance) C4'-P energy: -82.926 bonds (distance) P-C4' energy: -90.671 flat angles C4'-P-C4' energy: -93.552 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -143.017 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1786.405574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.405574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.605574 (E_RNA) where: Base-Base interactions energy: -1025.509 where: short stacking energy: -418.110 Base-Backbone interact. energy: 2.497 local terms energy: -446.593494 where: bonds (distance) C4'-P energy: -77.028 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -94.639 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -133.380 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: 329 Temperature: 1.150000 Total energy: -1765.612366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.612366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.412366 (E_RNA) where: Base-Base interactions energy: -1016.025 where: short stacking energy: -397.533 Base-Backbone interact. energy: 4.819 local terms energy: -432.206521 where: bonds (distance) C4'-P energy: -74.262 bonds (distance) P-C4' energy: -75.647 flat angles C4'-P-C4' energy: -95.693 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -127.121 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1705.344491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.344491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.944491 (E_RNA) where: Base-Base interactions energy: -971.220 where: short stacking energy: -391.088 Base-Backbone interact. energy: 0.014 local terms energy: -413.738062 where: bonds (distance) C4'-P energy: -71.056 bonds (distance) P-C4' energy: -81.296 flat angles C4'-P-C4' energy: -85.800 flat angles P-C4'-P energy: -52.322 tors. eta vs tors. theta energy: -123.264 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1696.525518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.525518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.525518 (E_RNA) where: Base-Base interactions energy: -991.714 where: short stacking energy: -396.262 Base-Backbone interact. energy: -0.294 local terms energy: -398.516927 where: bonds (distance) C4'-P energy: -78.461 bonds (distance) P-C4' energy: -72.078 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -124.772 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1542.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.466771 (E_RNA) where: Base-Base interactions energy: -876.786 where: short stacking energy: -360.154 Base-Backbone interact. energy: 0.116 local terms energy: -359.796545 where: bonds (distance) C4'-P energy: -68.447 bonds (distance) P-C4' energy: -74.342 flat angles C4'-P-C4' energy: -80.342 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -102.064 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1312.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.873144 (E_RNA) where: Base-Base interactions energy: -717.605 where: short stacking energy: -279.928 Base-Backbone interact. energy: 0.018 local terms energy: -323.285403 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -82.143 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -80.083 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2008.441295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.441295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.841295 (E_RNA) where: Base-Base interactions energy: -1159.474 where: short stacking energy: -487.840 Base-Backbone interact. energy: -1.444 local terms energy: -519.923489 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -92.970 flat angles C4'-P-C4' energy: -103.652 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -169.570 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1939.130400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.130400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.730400 (E_RNA) where: Base-Base interactions energy: -1149.690 where: short stacking energy: -460.079 Base-Backbone interact. energy: -0.932 local terms energy: -477.108238 where: bonds (distance) C4'-P energy: -78.490 bonds (distance) P-C4' energy: -86.979 flat angles C4'-P-C4' energy: -95.188 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -152.138 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1847.753252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.753252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.753252 (E_RNA) where: Base-Base interactions energy: -1047.412 where: short stacking energy: -420.037 Base-Backbone interact. energy: -0.485 local terms energy: -493.856044 where: bonds (distance) C4'-P energy: -94.737 bonds (distance) P-C4' energy: -87.718 flat angles C4'-P-C4' energy: -100.806 flat angles P-C4'-P energy: -68.779 tors. eta vs tors. theta energy: -141.816 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1833.266481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.266481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.466481 (E_RNA) where: Base-Base interactions energy: -1045.377 where: short stacking energy: -446.872 Base-Backbone interact. energy: -0.384 local terms energy: -470.705616 where: bonds (distance) C4'-P energy: -87.150 bonds (distance) P-C4' energy: -75.888 flat angles C4'-P-C4' energy: -93.338 flat angles P-C4'-P energy: -68.900 tors. eta vs tors. theta energy: -145.430 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: 330 Temperature: 1.100000 Total energy: -1816.792440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.792440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.992441 (E_RNA) where: Base-Base interactions energy: -1064.437 where: short stacking energy: -418.852 Base-Backbone interact. energy: -1.809 local terms energy: -442.746247 where: bonds (distance) C4'-P energy: -77.128 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -82.822 flat angles P-C4'-P energy: -74.208 tors. eta vs tors. theta energy: -145.594 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: 330 Temperature: 1.150000 Total energy: -1755.091912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.091912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.491912 (E_RNA) where: Base-Base interactions energy: -990.307 where: short stacking energy: -395.352 Base-Backbone interact. energy: 0.315 local terms energy: -446.499153 where: bonds (distance) C4'-P energy: -79.504 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -98.249 flat angles P-C4'-P energy: -63.453 tors. eta vs tors. theta energy: -133.330 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1718.151235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.151235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.551235 (E_RNA) where: Base-Base interactions energy: -995.510 where: short stacking energy: -405.599 Base-Backbone interact. energy: -1.626 local terms energy: -393.415677 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -82.775 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -135.130 Dist. restrs. and SS energy: -327.600 (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: 330 Temperature: 1.250000 Total energy: -1653.464236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.464236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.864236 (E_RNA) where: Base-Base interactions energy: -946.895 where: short stacking energy: -393.425 Base-Backbone interact. energy: 0.012 local terms energy: -405.982124 where: bonds (distance) C4'-P energy: -66.734 bonds (distance) P-C4' energy: -71.532 flat angles C4'-P-C4' energy: -81.295 flat angles P-C4'-P energy: -59.714 tors. eta vs tors. theta energy: -126.707 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: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1508.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.413308 (E_RNA) where: Base-Base interactions energy: -840.483 where: short stacking energy: -339.851 Base-Backbone interact. energy: -2.031 local terms energy: -375.899319 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -54.034 tors. eta vs tors. theta energy: -113.192 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1348.001326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.401326 (E_RNA) where: Base-Base interactions energy: -752.055 where: short stacking energy: -264.650 Base-Backbone interact. energy: 0.468 local terms energy: -313.814882 where: bonds (distance) C4'-P energy: -58.908 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -75.412 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: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2002.446217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.446217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.846217 (E_RNA) where: Base-Base interactions energy: -1165.640 where: short stacking energy: -485.294 Base-Backbone interact. energy: -1.084 local terms energy: -517.122190 where: bonds (distance) C4'-P energy: -85.833 bonds (distance) P-C4' energy: -93.349 flat angles C4'-P-C4' energy: -114.114 flat angles P-C4'-P energy: -62.089 tors. eta vs tors. theta energy: -161.737 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1949.608889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.608889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.808889 (E_RNA) where: Base-Base interactions energy: -1136.110 where: short stacking energy: -461.482 Base-Backbone interact. energy: -3.142 local terms energy: -493.556361 where: bonds (distance) C4'-P energy: -90.432 bonds (distance) P-C4' energy: -79.067 flat angles C4'-P-C4' energy: -98.235 flat angles P-C4'-P energy: -66.676 tors. eta vs tors. theta energy: -159.145 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1838.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.848327 (E_RNA) where: Base-Base interactions energy: -1072.817 where: short stacking energy: -445.155 Base-Backbone interact. energy: 0.296 local terms energy: -449.327022 where: bonds (distance) C4'-P energy: -80.128 bonds (distance) P-C4' energy: -81.567 flat angles C4'-P-C4' energy: -84.802 flat angles P-C4'-P energy: -61.077 tors. eta vs tors. theta energy: -141.754 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1858.287080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.287080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.687080 (E_RNA) where: Base-Base interactions energy: -1099.784 where: short stacking energy: -442.580 Base-Backbone interact. energy: 1.916 local terms energy: -450.819116 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -71.179 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -147.223 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: 331 Temperature: 1.100000 Total energy: -1813.693611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.693611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.093611 (E_RNA) where: Base-Base interactions energy: -1039.969 where: short stacking energy: -421.274 Base-Backbone interact. energy: -0.779 local terms energy: -463.344704 where: bonds (distance) C4'-P energy: -71.592 bonds (distance) P-C4' energy: -75.812 flat angles C4'-P-C4' energy: -95.323 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -140.295 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1755.751295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.751295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.751295 (E_RNA) where: Base-Base interactions energy: -1003.583 where: short stacking energy: -393.502 Base-Backbone interact. energy: -1.024 local terms energy: -418.144656 where: bonds (distance) C4'-P energy: -72.906 bonds (distance) P-C4' energy: -65.419 flat angles C4'-P-C4' energy: -90.598 flat angles P-C4'-P energy: -49.755 tors. eta vs tors. theta energy: -139.467 Dist. restrs. and SS energy: -333.000 (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: 331 Temperature: 1.200000 Total energy: -1710.494398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.494398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.294398 (E_RNA) where: Base-Base interactions energy: -981.558 where: short stacking energy: -406.583 Base-Backbone interact. energy: 1.242 local terms energy: -416.978491 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -73.612 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -62.833 tors. eta vs tors. theta energy: -135.370 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1653.458475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.458475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.858475 (E_RNA) where: Base-Base interactions energy: -961.746 where: short stacking energy: -384.804 Base-Backbone interact. energy: -1.152 local terms energy: -380.960088 where: bonds (distance) C4'-P energy: -54.189 bonds (distance) P-C4' energy: -64.307 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -54.853 tors. eta vs tors. theta energy: -122.953 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1551.133699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.133699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.333699 (E_RNA) where: Base-Base interactions energy: -879.105 where: short stacking energy: -350.385 Base-Backbone interact. energy: 1.734 local terms energy: -383.962464 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -66.559 flat angles C4'-P-C4' energy: -86.760 flat angles P-C4'-P energy: -58.051 tors. eta vs tors. theta energy: -108.328 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1344.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.663506 (E_RNA) where: Base-Base interactions energy: -734.606 where: short stacking energy: -309.976 Base-Backbone interact. energy: 3.597 local terms energy: -341.654170 where: bonds (distance) C4'-P energy: -69.729 bonds (distance) P-C4' energy: -74.609 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -71.405 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1993.651288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.651288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.251288 (E_RNA) where: Base-Base interactions energy: -1149.268 where: short stacking energy: -468.437 Base-Backbone interact. energy: -0.768 local terms energy: -523.215262 where: bonds (distance) C4'-P energy: -95.911 bonds (distance) P-C4' energy: -88.227 flat angles C4'-P-C4' energy: -108.748 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -162.447 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1962.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.562302 (E_RNA) where: Base-Base interactions energy: -1153.219 where: short stacking energy: -477.992 Base-Backbone interact. energy: -0.797 local terms energy: -488.546658 where: bonds (distance) C4'-P energy: -84.404 bonds (distance) P-C4' energy: -68.094 flat angles C4'-P-C4' energy: -114.112 flat angles P-C4'-P energy: -71.461 tors. eta vs tors. theta energy: -150.476 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1852.802554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.802554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.202554 (E_RNA) where: Base-Base interactions energy: -1079.417 where: short stacking energy: -436.797 Base-Backbone interact. energy: 0.055 local terms energy: -472.840309 where: bonds (distance) C4'-P energy: -79.006 bonds (distance) P-C4' energy: -78.372 flat angles C4'-P-C4' energy: -97.520 flat angles P-C4'-P energy: -73.907 tors. eta vs tors. theta energy: -144.035 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: 332 Temperature: 1.050000 Total energy: -1880.248047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.248047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.848047 (E_RNA) where: Base-Base interactions energy: -1092.591 where: short stacking energy: -446.932 Base-Backbone interact. energy: 0.068 local terms energy: -467.325363 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -66.364 flat angles C4'-P-C4' energy: -101.463 flat angles P-C4'-P energy: -72.605 tors. eta vs tors. theta energy: -145.614 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1801.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.127716 (E_RNA) where: Base-Base interactions energy: -1037.505 where: short stacking energy: -410.132 Base-Backbone interact. energy: -0.532 local terms energy: -452.090706 where: bonds (distance) C4'-P energy: -87.124 bonds (distance) P-C4' energy: -80.821 flat angles C4'-P-C4' energy: -87.075 flat angles P-C4'-P energy: -63.481 tors. eta vs tors. theta energy: -133.589 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: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1738.382477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.382477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.982477 (E_RNA) where: Base-Base interactions energy: -976.320 where: short stacking energy: -407.922 Base-Backbone interact. energy: -0.944 local terms energy: -449.718758 where: bonds (distance) C4'-P energy: -85.480 bonds (distance) P-C4' energy: -88.206 flat angles C4'-P-C4' energy: -94.326 flat angles P-C4'-P energy: -59.594 tors. eta vs tors. theta energy: -122.113 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1737.825153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.825153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.225153 (E_RNA) where: Base-Base interactions energy: -977.402 where: short stacking energy: -392.442 Base-Backbone interact. energy: -1.326 local terms energy: -431.496228 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -72.529 flat angles C4'-P-C4' energy: -85.406 flat angles P-C4'-P energy: -61.034 tors. eta vs tors. theta energy: -138.638 Dist. restrs. and SS energy: -327.600 (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: 332 Temperature: 1.250000 Total energy: -1653.158495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.158495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.758495 (E_RNA) where: Base-Base interactions energy: -940.009 where: short stacking energy: -390.924 Base-Backbone interact. energy: -1.020 local terms energy: -391.729974 where: bonds (distance) C4'-P energy: -61.634 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -85.710 flat angles P-C4'-P energy: -64.676 tors. eta vs tors. theta energy: -124.912 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1553.794177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.794177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.394177 (E_RNA) where: Base-Base interactions energy: -871.535 where: short stacking energy: -361.554 Base-Backbone interact. energy: 0.688 local terms energy: -398.547840 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -75.467 flat angles C4'-P-C4' energy: -85.438 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -111.531 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1331.585684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.585684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.585684 (E_RNA) where: Base-Base interactions energy: -724.874 where: short stacking energy: -274.856 Base-Backbone interact. energy: -1.360 local terms energy: -335.352274 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -62.795 flat angles C4'-P-C4' energy: -76.785 flat angles P-C4'-P energy: -62.757 tors. eta vs tors. theta energy: -78.349 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: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1986.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.497639 (E_RNA) where: Base-Base interactions energy: -1148.556 where: short stacking energy: -481.790 Base-Backbone interact. energy: -1.196 local terms energy: -516.745732 where: bonds (distance) C4'-P energy: -88.957 bonds (distance) P-C4' energy: -87.830 flat angles C4'-P-C4' energy: -111.978 flat angles P-C4'-P energy: -61.064 tors. eta vs tors. theta energy: -166.916 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: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1966.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.134144 (E_RNA) where: Base-Base interactions energy: -1147.404 where: short stacking energy: -461.685 Base-Backbone interact. energy: -0.358 local terms energy: -498.371635 where: bonds (distance) C4'-P energy: -84.046 bonds (distance) P-C4' energy: -91.915 flat angles C4'-P-C4' energy: -106.924 flat angles P-C4'-P energy: -59.681 tors. eta vs tors. theta energy: -155.805 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: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1856.244071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.244071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.844071 (E_RNA) where: Base-Base interactions energy: -1063.872 where: short stacking energy: -428.099 Base-Backbone interact. energy: 1.211 local terms energy: -482.182676 where: bonds (distance) C4'-P energy: -81.469 bonds (distance) P-C4' energy: -81.626 flat angles C4'-P-C4' energy: -104.918 flat angles P-C4'-P energy: -64.782 tors. eta vs tors. theta energy: -149.387 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1883.787284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.787284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.987284 (E_RNA) where: Base-Base interactions energy: -1095.288 where: short stacking energy: -452.891 Base-Backbone interact. energy: 0.872 local terms energy: -463.571546 where: bonds (distance) C4'-P energy: -72.805 bonds (distance) P-C4' energy: -89.497 flat angles C4'-P-C4' energy: -93.733 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -149.760 Dist. restrs. and SS energy: -325.800 (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: 333 Temperature: 1.100000 Total energy: -1844.390682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.390682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.390682 (E_RNA) where: Base-Base interactions energy: -1054.848 where: short stacking energy: -433.026 Base-Backbone interact. energy: 0.634 local terms energy: -466.176181 where: bonds (distance) C4'-P energy: -74.005 bonds (distance) P-C4' energy: -86.316 flat angles C4'-P-C4' energy: -101.932 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -138.361 Dist. restrs. and SS energy: -324.000 (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: 333 Temperature: 1.150000 Total energy: -1795.721846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.721846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.521846 (E_RNA) where: Base-Base interactions energy: -1027.495 where: short stacking energy: -422.421 Base-Backbone interact. energy: -1.052 local terms energy: -444.974794 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -92.972 flat angles C4'-P-C4' energy: -89.999 flat angles P-C4'-P energy: -56.302 tors. eta vs tors. theta energy: -145.557 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1685.589671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.589671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.789671 (E_RNA) where: Base-Base interactions energy: -950.824 where: short stacking energy: -373.869 Base-Backbone interact. energy: -1.518 local terms energy: -416.448317 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -82.980 flat angles C4'-P-C4' energy: -82.490 flat angles P-C4'-P energy: -51.964 tors. eta vs tors. theta energy: -125.256 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1663.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.841096 (E_RNA) where: Base-Base interactions energy: -959.068 where: short stacking energy: -365.348 Base-Backbone interact. energy: 0.099 local terms energy: -399.872197 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -81.485 flat angles P-C4'-P energy: -59.992 tors. eta vs tors. theta energy: -122.458 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1566.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.180659 (E_RNA) where: Base-Base interactions energy: -889.928 where: short stacking energy: -355.112 Base-Backbone interact. energy: -1.210 local terms energy: -368.042491 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -84.232 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -112.557 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1329.338120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.338120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.938120 (E_RNA) where: Base-Base interactions energy: -693.808 where: short stacking energy: -282.771 Base-Backbone interact. energy: 0.928 local terms energy: -352.057566 where: bonds (distance) C4'-P energy: -71.730 bonds (distance) P-C4' energy: -60.895 flat angles C4'-P-C4' energy: -82.478 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -79.326 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1991.446663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.446663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.046663 (E_RNA) where: Base-Base interactions energy: -1166.880 where: short stacking energy: -477.580 Base-Backbone interact. energy: -2.671 local terms energy: -492.496041 where: bonds (distance) C4'-P energy: -86.272 bonds (distance) P-C4' energy: -87.003 flat angles C4'-P-C4' energy: -104.933 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -150.650 Dist. restrs. and SS energy: -329.400 (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: 334 Temperature: 0.950000 Total energy: -1958.006048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.006048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.206048 (E_RNA) where: Base-Base interactions energy: -1152.546 where: short stacking energy: -474.048 Base-Backbone interact. energy: -1.466 local terms energy: -487.194088 where: bonds (distance) C4'-P energy: -86.403 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -98.363 flat angles P-C4'-P energy: -60.556 tors. eta vs tors. theta energy: -157.802 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1908.359884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.359884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.359884 (E_RNA) where: Base-Base interactions energy: -1098.941 where: short stacking energy: -457.243 Base-Backbone interact. energy: -2.686 local terms energy: -491.733139 where: bonds (distance) C4'-P energy: -88.816 bonds (distance) P-C4' energy: -88.634 flat angles C4'-P-C4' energy: -97.155 flat angles P-C4'-P energy: -68.216 tors. eta vs tors. theta energy: -148.912 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1823.882177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.882177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.282177 (E_RNA) where: Base-Base interactions energy: -1060.007 where: short stacking energy: -410.857 Base-Backbone interact. energy: -0.891 local terms energy: -444.384033 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -87.518 flat angles C4'-P-C4' energy: -85.659 flat angles P-C4'-P energy: -64.183 tors. eta vs tors. theta energy: -140.747 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: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1797.753778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.753778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.953778 (E_RNA) where: Base-Base interactions energy: -1030.954 where: short stacking energy: -422.573 Base-Backbone interact. energy: -0.326 local terms energy: -458.673781 where: bonds (distance) C4'-P energy: -78.183 bonds (distance) P-C4' energy: -81.632 flat angles C4'-P-C4' energy: -90.704 flat angles P-C4'-P energy: -64.591 tors. eta vs tors. theta energy: -143.564 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: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1778.577378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.577378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.377378 (E_RNA) where: Base-Base interactions energy: -1023.292 where: short stacking energy: -430.564 Base-Backbone interact. energy: -2.073 local terms energy: -431.012957 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -85.040 flat angles P-C4'-P energy: -66.687 tors. eta vs tors. theta energy: -141.357 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1683.541015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.541015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.341015 (E_RNA) where: Base-Base interactions energy: -951.735 where: short stacking energy: -370.503 Base-Backbone interact. energy: 2.164 local terms energy: -411.769797 where: bonds (distance) C4'-P energy: -69.489 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -88.776 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -130.567 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: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1678.041938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.041938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.441938 (E_RNA) where: Base-Base interactions energy: -965.382 where: short stacking energy: -396.046 Base-Backbone interact. energy: -0.485 local terms energy: -402.575125 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -73.027 flat angles C4'-P-C4' energy: -82.325 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -135.492 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: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1610.352317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.352317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.952317 (E_RNA) where: Base-Base interactions energy: -921.395 where: short stacking energy: -377.818 Base-Backbone interact. energy: -0.330 local terms energy: -386.226770 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -67.580 flat angles C4'-P-C4' energy: -83.686 flat angles P-C4'-P energy: -55.630 tors. eta vs tors. theta energy: -121.586 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1356.444670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.444670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.844670 (E_RNA) where: Base-Base interactions energy: -726.593 where: short stacking energy: -295.631 Base-Backbone interact. energy: -1.162 local terms energy: -355.088940 where: bonds (distance) C4'-P energy: -65.222 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -83.908 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -89.221 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1975.597370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.597370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.997370 (E_RNA) where: Base-Base interactions energy: -1157.836 where: short stacking energy: -486.947 Base-Backbone interact. energy: -1.647 local terms energy: -497.514480 where: bonds (distance) C4'-P energy: -79.909 bonds (distance) P-C4' energy: -88.830 flat angles C4'-P-C4' energy: -106.320 flat angles P-C4'-P energy: -67.156 tors. eta vs tors. theta energy: -155.299 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1965.981134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.981134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.781134 (E_RNA) where: Base-Base interactions energy: -1153.209 where: short stacking energy: -484.452 Base-Backbone interact. energy: -1.088 local terms energy: -489.484747 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -87.744 flat angles C4'-P-C4' energy: -98.401 flat angles P-C4'-P energy: -64.569 tors. eta vs tors. theta energy: -154.261 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1900.749230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.749230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.749230 (E_RNA) where: Base-Base interactions energy: -1089.042 where: short stacking energy: -466.240 Base-Backbone interact. energy: -1.898 local terms energy: -494.809546 where: bonds (distance) C4'-P energy: -75.248 bonds (distance) P-C4' energy: -85.035 flat angles C4'-P-C4' energy: -104.362 flat angles P-C4'-P energy: -75.731 tors. eta vs tors. theta energy: -154.433 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1832.515339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.515339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.515339 (E_RNA) where: Base-Base interactions energy: -1022.131 where: short stacking energy: -420.901 Base-Backbone interact. energy: -0.770 local terms energy: -476.614388 where: bonds (distance) C4'-P energy: -92.976 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -88.664 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -140.465 Dist. restrs. and SS energy: -333.000 (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: 335 Temperature: 1.100000 Total energy: -1782.097908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.097908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.897908 (E_RNA) where: Base-Base interactions energy: -1042.271 where: short stacking energy: -428.304 Base-Backbone interact. energy: -1.169 local terms energy: -443.457941 where: bonds (distance) C4'-P energy: -77.284 bonds (distance) P-C4' energy: -83.954 flat angles C4'-P-C4' energy: -84.331 flat angles P-C4'-P energy: -58.069 tors. eta vs tors. theta energy: -139.820 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1795.866965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.866965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.266965 (E_RNA) where: Base-Base interactions energy: -1036.525 where: short stacking energy: -416.614 Base-Backbone interact. energy: -1.257 local terms energy: -439.484968 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -84.129 flat angles C4'-P-C4' energy: -90.306 flat angles P-C4'-P energy: -66.347 tors. eta vs tors. theta energy: -135.783 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1690.791934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.791934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.191934 (E_RNA) where: Base-Base interactions energy: -952.628 where: short stacking energy: -372.897 Base-Backbone interact. energy: 1.052 local terms energy: -420.616114 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -85.794 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -122.383 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1625.552896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.552896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.552896 (E_RNA) where: Base-Base interactions energy: -886.536 where: short stacking energy: -374.328 Base-Backbone interact. energy: -0.634 local terms energy: -414.383188 where: bonds (distance) C4'-P energy: -74.524 bonds (distance) P-C4' energy: -75.136 flat angles C4'-P-C4' energy: -90.361 flat angles P-C4'-P energy: -61.298 tors. eta vs tors. theta energy: -113.065 Dist. restrs. and SS energy: -324.000 (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: 335 Temperature: 1.300000 Total energy: -1624.234957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.234957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.234957 (E_RNA) where: Base-Base interactions energy: -940.149 where: short stacking energy: -382.945 Base-Backbone interact. energy: 0.274 local terms energy: -378.360485 where: bonds (distance) C4'-P energy: -62.985 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -83.740 flat angles P-C4'-P energy: -50.955 tors. eta vs tors. theta energy: -116.485 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1395.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.803141 (E_RNA) where: Base-Base interactions energy: -753.226 where: short stacking energy: -291.736 Base-Backbone interact. energy: 0.733 local terms energy: -347.309844 where: bonds (distance) C4'-P energy: -59.731 bonds (distance) P-C4' energy: -73.748 flat angles C4'-P-C4' energy: -83.278 flat angles P-C4'-P energy: -50.521 tors. eta vs tors. theta energy: -80.032 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1972.909295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.909295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.509295 (E_RNA) where: Base-Base interactions energy: -1158.721 where: short stacking energy: -461.300 Base-Backbone interact. energy: -1.449 local terms energy: -501.339658 where: bonds (distance) C4'-P energy: -91.500 bonds (distance) P-C4' energy: -87.850 flat angles C4'-P-C4' energy: -107.846 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -149.037 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: 336 Temperature: 0.950000 Total energy: -1984.610967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.610967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.610967 (E_RNA) where: Base-Base interactions energy: -1184.490 where: short stacking energy: -485.706 Base-Backbone interact. energy: -1.060 local terms energy: -493.060560 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -92.519 flat angles C4'-P-C4' energy: -103.478 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -158.793 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: 336 Temperature: 1.000000 Total energy: -1884.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.334987 (E_RNA) where: Base-Base interactions energy: -1072.980 where: short stacking energy: -438.260 Base-Backbone interact. energy: -0.927 local terms energy: -490.428545 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -105.206 flat angles P-C4'-P energy: -73.094 tors. eta vs tors. theta energy: -147.449 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: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1792.820754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.820754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.020754 (E_RNA) where: Base-Base interactions energy: -1037.132 where: short stacking energy: -419.145 Base-Backbone interact. energy: 0.785 local terms energy: -439.673665 where: bonds (distance) C4'-P energy: -76.827 bonds (distance) P-C4' energy: -80.388 flat angles C4'-P-C4' energy: -86.217 flat angles P-C4'-P energy: -60.636 tors. eta vs tors. theta energy: -135.606 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1774.824814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.824814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.624814 (E_RNA) where: Base-Base interactions energy: -1037.497 where: short stacking energy: -429.044 Base-Backbone interact. energy: -1.165 local terms energy: -431.963454 where: bonds (distance) C4'-P energy: -80.321 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -98.494 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -138.742 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1771.628528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.628528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.228528 (E_RNA) where: Base-Base interactions energy: -1015.842 where: short stacking energy: -407.407 Base-Backbone interact. energy: -0.145 local terms energy: -453.242117 where: bonds (distance) C4'-P energy: -90.266 bonds (distance) P-C4' energy: -82.968 flat angles C4'-P-C4' energy: -93.044 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -134.176 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: 336 Temperature: 1.200000 Total energy: -1707.862403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.862403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.262403 (E_RNA) where: Base-Base interactions energy: -966.359 where: short stacking energy: -421.872 Base-Backbone interact. energy: -0.167 local terms energy: -431.736532 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -67.919 flat angles C4'-P-C4' energy: -97.297 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -145.087 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1698.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.501767 (E_RNA) where: Base-Base interactions energy: -957.573 where: short stacking energy: -384.636 Base-Backbone interact. energy: -2.453 local terms energy: -423.476364 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -75.683 flat angles C4'-P-C4' energy: -79.249 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -131.754 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: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1587.393991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.393991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.393991 (E_RNA) where: Base-Base interactions energy: -885.252 where: short stacking energy: -342.754 Base-Backbone interact. energy: -1.535 local terms energy: -412.607215 where: bonds (distance) C4'-P energy: -74.630 bonds (distance) P-C4' energy: -88.419 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -51.302 tors. eta vs tors. theta energy: -111.638 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: 336 Temperature: 1.350000 Total energy: -1345.377755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.377755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.377755 (E_RNA) where: Base-Base interactions energy: -737.200 where: short stacking energy: -301.917 Base-Backbone interact. energy: -0.831 local terms energy: -337.346058 where: bonds (distance) C4'-P energy: -67.645 bonds (distance) P-C4' energy: -66.994 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -76.685 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: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2009.896753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.896753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.096753 (E_RNA) where: Base-Base interactions energy: -1198.093 where: short stacking energy: -482.498 Base-Backbone interact. energy: -1.593 local terms energy: -502.411067 where: bonds (distance) C4'-P energy: -88.397 bonds (distance) P-C4' energy: -82.150 flat angles C4'-P-C4' energy: -106.859 flat angles P-C4'-P energy: -73.563 tors. eta vs tors. theta energy: -151.441 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: 337 Temperature: 0.950000 Total energy: -1972.107630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.107630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.707630 (E_RNA) where: Base-Base interactions energy: -1125.400 where: short stacking energy: -478.052 Base-Backbone interact. energy: -1.983 local terms energy: -515.325144 where: bonds (distance) C4'-P energy: -91.651 bonds (distance) P-C4' energy: -92.382 flat angles C4'-P-C4' energy: -103.373 flat angles P-C4'-P energy: -71.205 tors. eta vs tors. theta energy: -156.714 Dist. restrs. and SS energy: -329.400 (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: 337 Temperature: 1.000000 Total energy: -1896.816208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.816208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.416208 (E_RNA) where: Base-Base interactions energy: -1093.767 where: short stacking energy: -445.625 Base-Backbone interact. energy: 0.201 local terms energy: -482.850569 where: bonds (distance) C4'-P energy: -79.707 bonds (distance) P-C4' energy: -92.610 flat angles C4'-P-C4' energy: -98.686 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -144.996 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: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1802.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.194148 (E_RNA) where: Base-Base interactions energy: -1040.026 where: short stacking energy: -421.715 Base-Backbone interact. energy: -0.259 local terms energy: -452.909463 where: bonds (distance) C4'-P energy: -77.216 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -90.532 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -142.976 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1794.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.382946 (E_RNA) where: Base-Base interactions energy: -1040.248 where: short stacking energy: -428.946 Base-Backbone interact. energy: -0.488 local terms energy: -445.646732 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -95.757 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -137.102 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1757.879435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.879435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.279435 (E_RNA) where: Base-Base interactions energy: -999.486 where: short stacking energy: -408.909 Base-Backbone interact. energy: 4.772 local terms energy: -435.565335 where: bonds (distance) C4'-P energy: -76.117 bonds (distance) P-C4' energy: -67.850 flat angles C4'-P-C4' energy: -92.167 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -136.796 Dist. restrs. and SS energy: -327.600 (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: 337 Temperature: 1.200000 Total energy: -1689.483873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.483873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.683873 (E_RNA) where: Base-Base interactions energy: -947.082 where: short stacking energy: -377.749 Base-Backbone interact. energy: -4.529 local terms energy: -421.072926 where: bonds (distance) C4'-P energy: -74.715 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -95.388 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -133.548 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1644.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.543879 (E_RNA) where: Base-Base interactions energy: -953.156 where: short stacking energy: -375.173 Base-Backbone interact. energy: -2.388 local terms energy: -373.999877 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -83.200 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -113.248 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: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1638.170334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.170334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.170334 (E_RNA) where: Base-Base interactions energy: -935.891 where: short stacking energy: -379.670 Base-Backbone interact. energy: 3.079 local terms energy: -390.358328 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -76.729 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -123.085 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1350.169844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.169844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.569844 (E_RNA) where: Base-Base interactions energy: -757.125 where: short stacking energy: -291.140 Base-Backbone interact. energy: 1.665 local terms energy: -312.109683 where: bonds (distance) C4'-P energy: -59.432 bonds (distance) P-C4' energy: -79.296 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -77.700 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1982.716118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.716118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.716118 (E_RNA) where: Base-Base interactions energy: -1152.198 where: short stacking energy: -483.685 Base-Backbone interact. energy: 0.066 local terms energy: -524.584116 where: bonds (distance) C4'-P energy: -96.189 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -107.525 flat angles P-C4'-P energy: -80.759 tors. eta vs tors. theta energy: -159.137 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: 338 Temperature: 0.950000 Total energy: -1954.916942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.916942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.516942 (E_RNA) where: Base-Base interactions energy: -1128.554 where: short stacking energy: -481.213 Base-Backbone interact. energy: -1.080 local terms energy: -504.882611 where: bonds (distance) C4'-P energy: -93.573 bonds (distance) P-C4' energy: -89.901 flat angles C4'-P-C4' energy: -102.918 flat angles P-C4'-P energy: -63.104 tors. eta vs tors. theta energy: -155.386 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1910.968782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.968782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.968782 (E_RNA) where: Base-Base interactions energy: -1092.833 where: short stacking energy: -452.828 Base-Backbone interact. energy: 1.274 local terms energy: -495.409675 where: bonds (distance) C4'-P energy: -86.053 bonds (distance) P-C4' energy: -82.221 flat angles C4'-P-C4' energy: -100.783 flat angles P-C4'-P energy: -70.185 tors. eta vs tors. theta energy: -156.169 Dist. restrs. and SS energy: -324.000 (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: 338 Temperature: 1.050000 Total energy: -1814.072147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.072147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.472147 (E_RNA) where: Base-Base interactions energy: -1044.808 where: short stacking energy: -435.678 Base-Backbone interact. energy: -2.886 local terms energy: -447.777654 where: bonds (distance) C4'-P energy: -72.884 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -70.944 tors. eta vs tors. theta energy: -138.251 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1774.149872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.149872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.149872 (E_RNA) where: Base-Base interactions energy: -1017.071 where: short stacking energy: -404.856 Base-Backbone interact. energy: 10.503 local terms energy: -452.582230 where: bonds (distance) C4'-P energy: -80.802 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -105.737 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -141.616 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: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1704.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.986833 (E_RNA) where: Base-Base interactions energy: -969.566 where: short stacking energy: -393.454 Base-Backbone interact. energy: 3.051 local terms energy: -430.471771 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -86.384 flat angles C4'-P-C4' energy: -85.004 flat angles P-C4'-P energy: -65.383 tors. eta vs tors. theta energy: -128.569 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1670.494413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.494413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.294413 (E_RNA) where: Base-Base interactions energy: -937.581 where: short stacking energy: -366.478 Base-Backbone interact. energy: -0.149 local terms energy: -428.564013 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -79.262 flat angles C4'-P-C4' energy: -78.097 flat angles P-C4'-P energy: -73.956 tors. eta vs tors. theta energy: -119.536 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: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1665.538315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.538315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.738315 (E_RNA) where: Base-Base interactions energy: -923.023 where: short stacking energy: -383.039 Base-Backbone interact. energy: 0.361 local terms energy: -426.076404 where: bonds (distance) C4'-P energy: -77.845 bonds (distance) P-C4' energy: -81.081 flat angles C4'-P-C4' energy: -89.245 flat angles P-C4'-P energy: -55.516 tors. eta vs tors. theta energy: -122.389 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1598.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.902602 (E_RNA) where: Base-Base interactions energy: -911.401 where: short stacking energy: -338.763 Base-Backbone interact. energy: -0.973 local terms energy: -398.528973 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -75.525 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -56.438 tors. eta vs tors. theta energy: -120.464 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1336.447287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.247287 (E_RNA) where: Base-Base interactions energy: -740.923 where: short stacking energy: -291.359 Base-Backbone interact. energy: -0.277 local terms energy: -327.047218 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -88.855 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1993.322254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.322254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.122254 (E_RNA) where: Base-Base interactions energy: -1165.428 where: short stacking energy: -477.848 Base-Backbone interact. energy: -0.167 local terms energy: -532.526864 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -93.390 flat angles C4'-P-C4' energy: -104.350 flat angles P-C4'-P energy: -77.382 tors. eta vs tors. theta energy: -155.028 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1955.361457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.361457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.961457 (E_RNA) where: Base-Base interactions energy: -1137.501 where: short stacking energy: -483.329 Base-Backbone interact. energy: 1.829 local terms energy: -490.289552 where: bonds (distance) C4'-P energy: -78.345 bonds (distance) P-C4' energy: -83.439 flat angles C4'-P-C4' energy: -102.999 flat angles P-C4'-P energy: -67.888 tors. eta vs tors. theta energy: -157.619 Dist. restrs. and SS energy: -329.400 (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: 339 Temperature: 1.000000 Total energy: -1914.006458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.006458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.606458 (E_RNA) where: Base-Base interactions energy: -1087.451 where: short stacking energy: -443.856 Base-Backbone interact. energy: 3.828 local terms energy: -500.982727 where: bonds (distance) C4'-P energy: -82.062 bonds (distance) P-C4' energy: -97.603 flat angles C4'-P-C4' energy: -96.501 flat angles P-C4'-P energy: -78.226 tors. eta vs tors. theta energy: -146.591 Dist. restrs. and SS energy: -329.400 (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: 339 Temperature: 1.050000 Total energy: -1824.095358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.095358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.295358 (E_RNA) where: Base-Base interactions energy: -1039.433 where: short stacking energy: -417.473 Base-Backbone interact. energy: -2.498 local terms energy: -465.363925 where: bonds (distance) C4'-P energy: -87.840 bonds (distance) P-C4' energy: -78.360 flat angles C4'-P-C4' energy: -95.423 flat angles P-C4'-P energy: -63.629 tors. eta vs tors. theta energy: -140.112 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1801.917756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.917756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.917756 (E_RNA) where: Base-Base interactions energy: -1036.203 where: short stacking energy: -416.444 Base-Backbone interact. energy: -0.093 local terms energy: -459.621085 where: bonds (distance) C4'-P energy: -81.203 bonds (distance) P-C4' energy: -88.549 flat angles C4'-P-C4' energy: -94.974 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -134.695 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: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1712.714535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.714535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.114535 (E_RNA) where: Base-Base interactions energy: -992.071 where: short stacking energy: -393.037 Base-Backbone interact. energy: 2.958 local terms energy: -414.002017 where: bonds (distance) C4'-P energy: -76.523 bonds (distance) P-C4' energy: -82.076 flat angles C4'-P-C4' energy: -82.544 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -125.756 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1665.557967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.557967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.157967 (E_RNA) where: Base-Base interactions energy: -944.682 where: short stacking energy: -376.168 Base-Backbone interact. energy: 0.195 local terms energy: -418.670970 where: bonds (distance) C4'-P energy: -75.451 bonds (distance) P-C4' energy: -75.554 flat angles C4'-P-C4' energy: -83.107 flat angles P-C4'-P energy: -53.524 tors. eta vs tors. theta energy: -131.035 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1671.126219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.126219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.726219 (E_RNA) where: Base-Base interactions energy: -919.982 where: short stacking energy: -367.417 Base-Backbone interact. energy: -1.282 local terms energy: -429.462591 where: bonds (distance) C4'-P energy: -76.911 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -83.528 flat angles P-C4'-P energy: -69.045 tors. eta vs tors. theta energy: -120.455 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1582.851772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.851772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.251772 (E_RNA) where: Base-Base interactions energy: -865.150 where: short stacking energy: -352.083 Base-Backbone interact. energy: 8.165 local terms energy: -407.266545 where: bonds (distance) C4'-P energy: -78.121 bonds (distance) P-C4' energy: -78.910 flat angles C4'-P-C4' energy: -79.732 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -119.152 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1338.332884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.332884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.932884 (E_RNA) where: Base-Base interactions energy: -692.476 where: short stacking energy: -258.476 Base-Backbone interact. energy: -0.470 local terms energy: -351.986874 where: bonds (distance) C4'-P energy: -63.651 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -82.140 flat angles P-C4'-P energy: -58.394 tors. eta vs tors. theta energy: -75.379 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: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1985.661131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.661131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.661131 (E_RNA) where: Base-Base interactions energy: -1157.717 where: short stacking energy: -492.895 Base-Backbone interact. energy: 0.479 local terms energy: -504.422721 where: bonds (distance) C4'-P energy: -86.973 bonds (distance) P-C4' energy: -81.621 flat angles C4'-P-C4' energy: -101.206 flat angles P-C4'-P energy: -74.421 tors. eta vs tors. theta energy: -160.202 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1948.843815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.843815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.643815 (E_RNA) where: Base-Base interactions energy: -1111.564 where: short stacking energy: -456.252 Base-Backbone interact. energy: -4.160 local terms energy: -510.919966 where: bonds (distance) C4'-P energy: -96.136 bonds (distance) P-C4' energy: -83.865 flat angles C4'-P-C4' energy: -107.581 flat angles P-C4'-P energy: -67.229 tors. eta vs tors. theta energy: -156.108 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: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1892.116595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.116595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.916595 (E_RNA) where: Base-Base interactions energy: -1102.387 where: short stacking energy: -447.045 Base-Backbone interact. energy: 0.710 local terms energy: -468.240169 where: bonds (distance) C4'-P energy: -82.742 bonds (distance) P-C4' energy: -86.614 flat angles C4'-P-C4' energy: -87.276 flat angles P-C4'-P energy: -61.099 tors. eta vs tors. theta energy: -150.509 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: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1808.827297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.827297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.427297 (E_RNA) where: Base-Base interactions energy: -1035.405 where: short stacking energy: -437.552 Base-Backbone interact. energy: -1.815 local terms energy: -451.207042 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -78.572 flat angles C4'-P-C4' energy: -96.350 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -138.878 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1797.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.209684 (E_RNA) where: Base-Base interactions energy: -1052.054 where: short stacking energy: -408.182 Base-Backbone interact. energy: -1.785 local terms energy: -434.370737 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -72.596 flat angles C4'-P-C4' energy: -92.898 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -134.629 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1749.830254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.830254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.830254 (E_RNA) where: Base-Base interactions energy: -992.183 where: short stacking energy: -407.829 Base-Backbone interact. energy: -0.975 local terms energy: -432.671583 where: bonds (distance) C4'-P energy: -75.890 bonds (distance) P-C4' energy: -90.422 flat angles C4'-P-C4' energy: -87.663 flat angles P-C4'-P energy: -48.295 tors. eta vs tors. theta energy: -130.402 Dist. restrs. and SS energy: -324.000 (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: 340 Temperature: 1.200000 Total energy: -1689.581187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.581187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.581187 (E_RNA) where: Base-Base interactions energy: -961.172 where: short stacking energy: -400.644 Base-Backbone interact. energy: 4.560 local terms energy: -417.969684 where: bonds (distance) C4'-P energy: -72.832 bonds (distance) P-C4' energy: -86.370 flat angles C4'-P-C4' energy: -81.978 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -125.928 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1699.640379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.640379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.240379 (E_RNA) where: Base-Base interactions energy: -951.758 where: short stacking energy: -388.479 Base-Backbone interact. energy: 0.782 local terms energy: -428.263988 where: bonds (distance) C4'-P energy: -72.027 bonds (distance) P-C4' energy: -75.498 flat angles C4'-P-C4' energy: -86.670 flat angles P-C4'-P energy: -62.284 tors. eta vs tors. theta energy: -131.785 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1585.360575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.360575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.160575 (E_RNA) where: Base-Base interactions energy: -897.289 where: short stacking energy: -353.430 Base-Backbone interact. energy: -1.569 local terms energy: -382.302573 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -72.346 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -121.122 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1323.672976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.672976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.272976 (E_RNA) where: Base-Base interactions energy: -723.406 where: short stacking energy: -288.845 Base-Backbone interact. energy: 0.010 local terms energy: -324.876534 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -47.841 tors. eta vs tors. theta energy: -78.832 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1989.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.982626 (E_RNA) where: Base-Base interactions energy: -1144.047 where: short stacking energy: -480.573 Base-Backbone interact. energy: -0.359 local terms energy: -513.576435 where: bonds (distance) C4'-P energy: -96.791 bonds (distance) P-C4' energy: -83.733 flat angles C4'-P-C4' energy: -98.312 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -167.225 Dist. restrs. and SS energy: -331.200 (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: 341 Temperature: 0.950000 Total energy: -1935.559777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.559777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.759777 (E_RNA) where: Base-Base interactions energy: -1120.862 where: short stacking energy: -468.085 Base-Backbone interact. energy: 0.700 local terms energy: -498.597680 where: bonds (distance) C4'-P energy: -88.302 bonds (distance) P-C4' energy: -90.934 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -146.576 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: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1920.553693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.553693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.953693 (E_RNA) where: Base-Base interactions energy: -1116.192 where: short stacking energy: -464.217 Base-Backbone interact. energy: -0.578 local terms energy: -485.184103 where: bonds (distance) C4'-P energy: -82.640 bonds (distance) P-C4' energy: -81.349 flat angles C4'-P-C4' energy: -100.532 flat angles P-C4'-P energy: -65.548 tors. eta vs tors. theta energy: -155.115 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1829.782875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.782875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.782875 (E_RNA) where: Base-Base interactions energy: -1060.566 where: short stacking energy: -432.590 Base-Backbone interact. energy: 0.786 local terms energy: -464.002762 where: bonds (distance) C4'-P energy: -89.451 bonds (distance) P-C4' energy: -82.264 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -142.885 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: 341 Temperature: 1.100000 Total energy: -1782.340014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.340014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.340014 (E_RNA) where: Base-Base interactions energy: -1005.333 where: short stacking energy: -423.795 Base-Backbone interact. energy: 0.702 local terms energy: -453.709233 where: bonds (distance) C4'-P energy: -76.893 bonds (distance) P-C4' energy: -78.225 flat angles C4'-P-C4' energy: -98.691 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -147.018 Dist. restrs. and SS energy: -324.000 (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: 341 Temperature: 1.150000 Total energy: -1745.514431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.514431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.314431 (E_RNA) where: Base-Base interactions energy: -1019.171 where: short stacking energy: -401.431 Base-Backbone interact. energy: 0.135 local terms energy: -413.278658 where: bonds (distance) C4'-P energy: -87.396 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -61.987 tors. eta vs tors. theta energy: -126.293 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1673.094082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.094082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.694082 (E_RNA) where: Base-Base interactions energy: -924.366 where: short stacking energy: -374.940 Base-Backbone interact. energy: -2.832 local terms energy: -434.496586 where: bonds (distance) C4'-P energy: -76.995 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -96.192 flat angles P-C4'-P energy: -59.641 tors. eta vs tors. theta energy: -124.567 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1594.239006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.239006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.839006 (E_RNA) where: Base-Base interactions energy: -877.046 where: short stacking energy: -358.756 Base-Backbone interact. energy: 0.293 local terms energy: -406.085830 where: bonds (distance) C4'-P energy: -77.998 bonds (distance) P-C4' energy: -83.507 flat angles C4'-P-C4' energy: -83.177 flat angles P-C4'-P energy: -49.808 tors. eta vs tors. theta energy: -111.596 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1643.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.228884 (E_RNA) where: Base-Base interactions energy: -947.453 where: short stacking energy: -394.764 Base-Backbone interact. energy: -1.114 local terms energy: -403.661926 where: bonds (distance) C4'-P energy: -72.693 bonds (distance) P-C4' energy: -65.919 flat angles C4'-P-C4' energy: -91.342 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -123.264 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1305.951410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.951410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.951410 (E_RNA) where: Base-Base interactions energy: -695.263 where: short stacking energy: -257.672 Base-Backbone interact. energy: -0.732 local terms energy: -321.956583 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -67.681 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -51.511 tors. eta vs tors. theta energy: -75.894 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1995.330290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.330290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.330290 (E_RNA) where: Base-Base interactions energy: -1142.467 where: short stacking energy: -487.392 Base-Backbone interact. energy: -2.161 local terms energy: -535.702321 where: bonds (distance) C4'-P energy: -85.790 bonds (distance) P-C4' energy: -104.020 flat angles C4'-P-C4' energy: -102.791 flat angles P-C4'-P energy: -76.763 tors. eta vs tors. theta energy: -166.338 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1942.832771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.832771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.432771 (E_RNA) where: Base-Base interactions energy: -1129.233 where: short stacking energy: -452.391 Base-Backbone interact. energy: -0.103 local terms energy: -484.096252 where: bonds (distance) C4'-P energy: -79.183 bonds (distance) P-C4' energy: -83.980 flat angles C4'-P-C4' energy: -104.635 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -151.330 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1890.396540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.396540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.796540 (E_RNA) where: Base-Base interactions energy: -1103.102 where: short stacking energy: -463.470 Base-Backbone interact. energy: -2.204 local terms energy: -475.490572 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -87.261 flat angles C4'-P-C4' energy: -86.415 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -149.382 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1814.168903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.168903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.768903 (E_RNA) where: Base-Base interactions energy: -1043.526 where: short stacking energy: -421.035 Base-Backbone interact. energy: -1.741 local terms energy: -457.502195 where: bonds (distance) C4'-P energy: -76.302 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -57.532 tors. eta vs tors. theta energy: -144.721 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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1756.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.036337 (E_RNA) where: Base-Base interactions energy: -1011.301 where: short stacking energy: -420.091 Base-Backbone interact. energy: 2.033 local terms energy: -426.768576 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -97.520 flat angles P-C4'-P energy: -57.782 tors. eta vs tors. theta energy: -134.497 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1784.270835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.270835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.270835 (E_RNA) where: Base-Base interactions energy: -1001.322 where: short stacking energy: -403.993 Base-Backbone interact. energy: 1.451 local terms energy: -460.399798 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -75.286 flat angles C4'-P-C4' energy: -101.552 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -134.147 Dist. restrs. and SS energy: -324.000 (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: 342 Temperature: 1.200000 Total energy: -1691.646786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.646786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.646786 (E_RNA) where: Base-Base interactions energy: -959.671 where: short stacking energy: -362.980 Base-Backbone interact. energy: 1.824 local terms energy: -418.799776 where: bonds (distance) C4'-P energy: -71.095 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -94.681 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -123.833 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1568.684729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.684729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.284729 (E_RNA) where: Base-Base interactions energy: -881.453 where: short stacking energy: -364.341 Base-Backbone interact. energy: -1.638 local terms energy: -374.193553 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -55.713 tors. eta vs tors. theta energy: -116.549 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1603.559402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.559402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.959402 (E_RNA) where: Base-Base interactions energy: -905.035 where: short stacking energy: -358.204 Base-Backbone interact. energy: -1.064 local terms energy: -387.859988 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -88.882 flat angles P-C4'-P energy: -51.656 tors. eta vs tors. theta energy: -122.257 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1334.838531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.838531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.438531 (E_RNA) where: Base-Base interactions energy: -737.651 where: short stacking energy: -291.030 Base-Backbone interact. energy: -1.882 local terms energy: -310.905050 where: bonds (distance) C4'-P energy: -67.693 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -87.959 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -71.654 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1996.000111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.000111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.600111 (E_RNA) where: Base-Base interactions energy: -1160.994 where: short stacking energy: -491.959 Base-Backbone interact. energy: -1.503 local terms energy: -531.102984 where: bonds (distance) C4'-P energy: -91.914 bonds (distance) P-C4' energy: -94.642 flat angles C4'-P-C4' energy: -108.775 flat angles P-C4'-P energy: -72.307 tors. eta vs tors. theta energy: -163.464 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: 343 Temperature: 0.950000 Total energy: -1924.541860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.541860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.141860 (E_RNA) where: Base-Base interactions energy: -1088.502 where: short stacking energy: -446.613 Base-Backbone interact. energy: 2.512 local terms energy: -509.151337 where: bonds (distance) C4'-P energy: -85.038 bonds (distance) P-C4' energy: -89.675 flat angles C4'-P-C4' energy: -109.638 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -156.658 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1871.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.240960 (E_RNA) where: Base-Base interactions energy: -1064.647 where: short stacking energy: -427.830 Base-Backbone interact. energy: -1.530 local terms energy: -483.064021 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -85.913 flat angles C4'-P-C4' energy: -98.831 flat angles P-C4'-P energy: -67.964 tors. eta vs tors. theta energy: -146.802 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1844.725323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.725323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.325323 (E_RNA) where: Base-Base interactions energy: -1061.086 where: short stacking energy: -429.293 Base-Backbone interact. energy: 0.742 local terms energy: -472.980977 where: bonds (distance) C4'-P energy: -82.161 bonds (distance) P-C4' energy: -91.441 flat angles C4'-P-C4' energy: -93.911 flat angles P-C4'-P energy: -61.984 tors. eta vs tors. theta energy: -143.483 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1772.999962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.999962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.599962 (E_RNA) where: Base-Base interactions energy: -1006.025 where: short stacking energy: -406.941 Base-Backbone interact. energy: -1.950 local terms energy: -435.625224 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -78.930 flat angles C4'-P-C4' energy: -87.994 flat angles P-C4'-P energy: -65.078 tors. eta vs tors. theta energy: -135.399 Dist. restrs. and SS energy: -329.400 (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: 343 Temperature: 1.150000 Total energy: -1755.751940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.751940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.151940 (E_RNA) where: Base-Base interactions energy: -988.577 where: short stacking energy: -414.846 Base-Backbone interact. energy: -0.605 local terms energy: -456.970061 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -101.599 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -134.229 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: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1685.359671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.359671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.559671 (E_RNA) where: Base-Base interactions energy: -953.888 where: short stacking energy: -378.373 Base-Backbone interact. energy: 2.179 local terms energy: -425.850713 where: bonds (distance) C4'-P energy: -59.351 bonds (distance) P-C4' energy: -88.088 flat angles C4'-P-C4' energy: -95.162 flat angles P-C4'-P energy: -57.078 tors. eta vs tors. theta energy: -126.172 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1646.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.819377 (E_RNA) where: Base-Base interactions energy: -909.429 where: short stacking energy: -377.464 Base-Backbone interact. energy: -1.579 local terms energy: -425.811966 where: bonds (distance) C4'-P energy: -84.859 bonds (distance) P-C4' energy: -80.356 flat angles C4'-P-C4' energy: -77.971 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -122.222 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1580.172979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.172979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.772979 (E_RNA) where: Base-Base interactions energy: -858.927 where: short stacking energy: -339.366 Base-Backbone interact. energy: -0.748 local terms energy: -427.097957 where: bonds (distance) C4'-P energy: -83.475 bonds (distance) P-C4' energy: -87.040 flat angles C4'-P-C4' energy: -89.249 flat angles P-C4'-P energy: -54.483 tors. eta vs tors. theta energy: -112.851 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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1364.422282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.422282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.022282 (E_RNA) where: Base-Base interactions energy: -732.314 where: short stacking energy: -274.712 Base-Backbone interact. energy: 1.041 local terms energy: -330.749541 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -70.296 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -77.008 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1984.700018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.700018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.900018 (E_RNA) where: Base-Base interactions energy: -1153.789 where: short stacking energy: -492.266 Base-Backbone interact. energy: -0.636 local terms energy: -513.475464 where: bonds (distance) C4'-P energy: -88.081 bonds (distance) P-C4' energy: -94.999 flat angles C4'-P-C4' energy: -104.813 flat angles P-C4'-P energy: -64.214 tors. eta vs tors. theta energy: -161.369 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1936.584882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.584882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.184882 (E_RNA) where: Base-Base interactions energy: -1124.290 where: short stacking energy: -463.442 Base-Backbone interact. energy: 4.209 local terms energy: -496.104122 where: bonds (distance) C4'-P energy: -78.829 bonds (distance) P-C4' energy: -88.915 flat angles C4'-P-C4' energy: -101.749 flat angles P-C4'-P energy: -72.867 tors. eta vs tors. theta energy: -153.744 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1899.434717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.434717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.634717 (E_RNA) where: Base-Base interactions energy: -1093.277 where: short stacking energy: -452.316 Base-Backbone interact. energy: 2.334 local terms energy: -473.690997 where: bonds (distance) C4'-P energy: -83.761 bonds (distance) P-C4' energy: -83.885 flat angles C4'-P-C4' energy: -94.140 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -150.011 Dist. restrs. and SS energy: -334.800 (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: 344 Temperature: 1.050000 Total energy: -1840.095639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.095639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.095639 (E_RNA) where: Base-Base interactions energy: -1069.250 where: short stacking energy: -412.141 Base-Backbone interact. energy: 5.007 local terms energy: -469.852580 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -91.418 flat angles C4'-P-C4' energy: -92.018 flat angles P-C4'-P energy: -60.329 tors. eta vs tors. theta energy: -144.307 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: 344 Temperature: 1.100000 Total energy: -1770.077229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.077229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.277229 (E_RNA) where: Base-Base interactions energy: -1001.825 where: short stacking energy: -411.484 Base-Backbone interact. energy: 0.981 local terms energy: -452.432932 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -80.515 flat angles C4'-P-C4' energy: -99.952 flat angles P-C4'-P energy: -67.666 tors. eta vs tors. theta energy: -146.257 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1753.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.764120 (E_RNA) where: Base-Base interactions energy: -994.552 where: short stacking energy: -406.544 Base-Backbone interact. energy: -1.874 local terms energy: -451.338314 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -84.842 flat angles C4'-P-C4' energy: -85.211 flat angles P-C4'-P energy: -68.614 tors. eta vs tors. theta energy: -133.458 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1686.202698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.202698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.802698 (E_RNA) where: Base-Base interactions energy: -953.255 where: short stacking energy: -400.938 Base-Backbone interact. energy: -0.608 local terms energy: -420.940537 where: bonds (distance) C4'-P energy: -70.956 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -95.147 flat angles P-C4'-P energy: -64.034 tors. eta vs tors. theta energy: -129.540 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1634.388159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.388159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.588159 (E_RNA) where: Base-Base interactions energy: -907.247 where: short stacking energy: -352.857 Base-Backbone interact. energy: 0.345 local terms energy: -410.686467 where: bonds (distance) C4'-P energy: -70.097 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -90.927 flat angles P-C4'-P energy: -56.387 tors. eta vs tors. theta energy: -123.343 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1583.698119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.698119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.898119 (E_RNA) where: Base-Base interactions energy: -893.007 where: short stacking energy: -362.429 Base-Backbone interact. energy: -0.454 local terms energy: -391.437990 where: bonds (distance) C4'-P energy: -67.337 bonds (distance) P-C4' energy: -70.539 flat angles C4'-P-C4' energy: -77.781 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -120.355 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1342.442530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.442530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.842530 (E_RNA) where: Base-Base interactions energy: -701.620 where: short stacking energy: -272.149 Base-Backbone interact. energy: -0.692 local terms energy: -348.530751 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -72.845 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -84.126 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1989.064266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.064266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.264266 (E_RNA) where: Base-Base interactions energy: -1156.698 where: short stacking energy: -476.156 Base-Backbone interact. energy: -0.877 local terms energy: -505.689572 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -88.986 flat angles C4'-P-C4' energy: -98.740 flat angles P-C4'-P energy: -71.762 tors. eta vs tors. theta energy: -160.902 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1920.234597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.234597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.634597 (E_RNA) where: Base-Base interactions energy: -1104.352 where: short stacking energy: -457.061 Base-Backbone interact. energy: -2.448 local terms energy: -494.833962 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -95.485 flat angles C4'-P-C4' energy: -98.876 flat angles P-C4'-P energy: -65.519 tors. eta vs tors. theta energy: -152.774 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1903.939223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.939223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.339223 (E_RNA) where: Base-Base interactions energy: -1111.457 where: short stacking energy: -459.775 Base-Backbone interact. energy: 0.642 local terms energy: -474.523525 where: bonds (distance) C4'-P energy: -87.060 bonds (distance) P-C4' energy: -74.655 flat angles C4'-P-C4' energy: -105.049 flat angles P-C4'-P energy: -61.152 tors. eta vs tors. theta energy: -146.608 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1841.081756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.081756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.481756 (E_RNA) where: Base-Base interactions energy: -1067.633 where: short stacking energy: -438.829 Base-Backbone interact. energy: 0.362 local terms energy: -455.210712 where: bonds (distance) C4'-P energy: -73.922 bonds (distance) P-C4' energy: -86.973 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -63.091 tors. eta vs tors. theta energy: -141.367 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: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1762.444899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.444899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.444899 (E_RNA) where: Base-Base interactions energy: -970.114 where: short stacking energy: -396.765 Base-Backbone interact. energy: -5.529 local terms energy: -453.802863 where: bonds (distance) C4'-P energy: -80.717 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -95.273 flat angles P-C4'-P energy: -67.533 tors. eta vs tors. theta energy: -135.539 Dist. restrs. and SS energy: -333.000 (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: 345 Temperature: 1.150000 Total energy: -1799.467302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.467302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.067302 (E_RNA) where: Base-Base interactions energy: -1015.492 where: short stacking energy: -428.812 Base-Backbone interact. energy: -4.675 local terms energy: -449.900595 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -77.554 flat angles C4'-P-C4' energy: -90.949 flat angles P-C4'-P energy: -62.725 tors. eta vs tors. theta energy: -141.714 Dist. restrs. and SS energy: -329.400 (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: 345 Temperature: 1.200000 Total energy: -1675.128104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.128104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.328104 (E_RNA) where: Base-Base interactions energy: -949.590 where: short stacking energy: -366.567 Base-Backbone interact. energy: 0.425 local terms energy: -409.163941 where: bonds (distance) C4'-P energy: -76.230 bonds (distance) P-C4' energy: -69.144 flat angles C4'-P-C4' energy: -91.558 flat angles P-C4'-P energy: -57.132 tors. eta vs tors. theta energy: -115.099 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1619.970436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.970436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.170436 (E_RNA) where: Base-Base interactions energy: -925.243 where: short stacking energy: -356.155 Base-Backbone interact. energy: 0.135 local terms energy: -405.061857 where: bonds (distance) C4'-P energy: -88.950 bonds (distance) P-C4' energy: -73.733 flat angles C4'-P-C4' energy: -79.583 flat angles P-C4'-P energy: -54.277 tors. eta vs tors. theta energy: -108.519 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1593.585686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.585686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.585686 (E_RNA) where: Base-Base interactions energy: -903.212 where: short stacking energy: -360.621 Base-Backbone interact. energy: -0.524 local terms energy: -383.850073 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -51.700 tors. eta vs tors. theta energy: -128.212 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1341.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.683794 (E_RNA) where: Base-Base interactions energy: -701.513 where: short stacking energy: -271.719 Base-Backbone interact. energy: -0.339 local terms energy: -349.832146 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -78.693 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -50.008 tors. eta vs tors. theta energy: -76.846 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2011.358688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.358688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.358688 (E_RNA) where: Base-Base interactions energy: -1169.890 where: short stacking energy: -476.488 Base-Backbone interact. energy: -1.816 local terms energy: -524.652985 where: bonds (distance) C4'-P energy: -90.625 bonds (distance) P-C4' energy: -89.961 flat angles C4'-P-C4' energy: -105.240 flat angles P-C4'-P energy: -70.152 tors. eta vs tors. theta energy: -168.675 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1936.783792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.783792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.583792 (E_RNA) where: Base-Base interactions energy: -1111.031 where: short stacking energy: -460.064 Base-Backbone interact. energy: 0.625 local terms energy: -504.177810 where: bonds (distance) C4'-P energy: -91.901 bonds (distance) P-C4' energy: -84.464 flat angles C4'-P-C4' energy: -101.295 flat angles P-C4'-P energy: -75.104 tors. eta vs tors. theta energy: -151.414 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1920.688662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.688662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.888662 (E_RNA) where: Base-Base interactions energy: -1101.107 where: short stacking energy: -453.610 Base-Backbone interact. energy: 0.058 local terms energy: -475.838947 where: bonds (distance) C4'-P energy: -81.574 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -146.187 Dist. restrs. and SS energy: -343.800 (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: 346 Temperature: 1.050000 Total energy: -1849.257231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.257231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.257231 (E_RNA) where: Base-Base interactions energy: -1084.717 where: short stacking energy: -438.988 Base-Backbone interact. energy: 1.982 local terms energy: -433.522134 where: bonds (distance) C4'-P energy: -81.024 bonds (distance) P-C4' energy: -69.015 flat angles C4'-P-C4' energy: -88.264 flat angles P-C4'-P energy: -52.868 tors. eta vs tors. theta energy: -142.352 Dist. restrs. and SS energy: -333.000 (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: 346 Temperature: 1.100000 Total energy: -1797.043986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.043986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.443986 (E_RNA) where: Base-Base interactions energy: -1049.796 where: short stacking energy: -433.213 Base-Backbone interact. energy: -2.402 local terms energy: -426.246585 where: bonds (distance) C4'-P energy: -71.583 bonds (distance) P-C4' energy: -80.193 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -140.353 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1735.243909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.243909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.843909 (E_RNA) where: Base-Base interactions energy: -977.824 where: short stacking energy: -388.893 Base-Backbone interact. energy: -0.962 local terms energy: -436.057949 where: bonds (distance) C4'-P energy: -81.948 bonds (distance) P-C4' energy: -75.359 flat angles C4'-P-C4' energy: -89.439 flat angles P-C4'-P energy: -55.455 tors. eta vs tors. theta energy: -133.856 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1681.643705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.643705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.043705 (E_RNA) where: Base-Base interactions energy: -956.765 where: short stacking energy: -377.257 Base-Backbone interact. energy: -1.545 local terms energy: -413.734044 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -90.313 flat angles P-C4'-P energy: -58.530 tors. eta vs tors. theta energy: -120.996 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1688.458578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.458578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.458578 (E_RNA) where: Base-Base interactions energy: -974.977 where: short stacking energy: -378.067 Base-Backbone interact. energy: -0.929 local terms energy: -397.552660 where: bonds (distance) C4'-P energy: -68.036 bonds (distance) P-C4' energy: -54.896 flat angles C4'-P-C4' energy: -91.974 flat angles P-C4'-P energy: -57.190 tors. eta vs tors. theta energy: -125.456 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1583.706328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.706328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.506328 (E_RNA) where: Base-Base interactions energy: -890.167 where: short stacking energy: -334.916 Base-Backbone interact. energy: -0.614 local terms energy: -370.724977 where: bonds (distance) C4'-P energy: -63.461 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -48.969 tors. eta vs tors. theta energy: -115.595 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1327.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.834948 (E_RNA) where: Base-Base interactions energy: -715.720 where: short stacking energy: -286.092 Base-Backbone interact. energy: 2.570 local terms energy: -342.685229 where: bonds (distance) C4'-P energy: -76.772 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -71.145 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -75.511 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1982.207525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.207525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.807525 (E_RNA) where: Base-Base interactions energy: -1190.026 where: short stacking energy: -495.007 Base-Backbone interact. energy: -2.086 local terms energy: -496.695764 where: bonds (distance) C4'-P energy: -89.990 bonds (distance) P-C4' energy: -85.470 flat angles C4'-P-C4' energy: -98.399 flat angles P-C4'-P energy: -61.703 tors. eta vs tors. theta energy: -161.134 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1946.562132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.562132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.562132 (E_RNA) where: Base-Base interactions energy: -1129.652 where: short stacking energy: -457.333 Base-Backbone interact. energy: -0.285 local terms energy: -510.624920 where: bonds (distance) C4'-P energy: -86.538 bonds (distance) P-C4' energy: -91.332 flat angles C4'-P-C4' energy: -110.689 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -156.341 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: 347 Temperature: 1.000000 Total energy: -1885.401951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.401951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.801951 (E_RNA) where: Base-Base interactions energy: -1096.163 where: short stacking energy: -455.808 Base-Backbone interact. energy: -0.262 local terms energy: -470.376825 where: bonds (distance) C4'-P energy: -86.697 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -103.631 flat angles P-C4'-P energy: -60.679 tors. eta vs tors. theta energy: -152.923 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: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1824.986564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.986564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.386564 (E_RNA) where: Base-Base interactions energy: -1049.065 where: short stacking energy: -419.832 Base-Backbone interact. energy: -0.228 local terms energy: -466.092617 where: bonds (distance) C4'-P energy: -88.395 bonds (distance) P-C4' energy: -82.580 flat angles C4'-P-C4' energy: -95.435 flat angles P-C4'-P energy: -60.571 tors. eta vs tors. theta energy: -139.112 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: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1834.006543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.006543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.006543 (E_RNA) where: Base-Base interactions energy: -1057.759 where: short stacking energy: -420.132 Base-Backbone interact. energy: -2.820 local terms energy: -449.427371 where: bonds (distance) C4'-P energy: -76.038 bonds (distance) P-C4' energy: -78.520 flat angles C4'-P-C4' energy: -98.990 flat angles P-C4'-P energy: -55.250 tors. eta vs tors. theta energy: -140.629 Dist. restrs. and SS energy: -324.000 (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: -1720.432906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.432906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.032906 (E_RNA) where: Base-Base interactions energy: -966.644 where: short stacking energy: -380.836 Base-Backbone interact. energy: -1.531 local terms energy: -431.857870 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -82.029 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -130.181 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1690.077313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.077313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.677313 (E_RNA) where: Base-Base interactions energy: -960.319 where: short stacking energy: -382.637 Base-Backbone interact. energy: -1.396 local terms energy: -416.961924 where: bonds (distance) C4'-P energy: -76.925 bonds (distance) P-C4' energy: -79.133 flat angles C4'-P-C4' energy: -75.449 flat angles P-C4'-P energy: -56.774 tors. eta vs tors. theta energy: -128.682 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1656.326921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.326921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.926921 (E_RNA) where: Base-Base interactions energy: -931.707 where: short stacking energy: -361.666 Base-Backbone interact. energy: -0.395 local terms energy: -412.824559 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -82.226 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -128.032 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1602.508675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.508675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.108675 (E_RNA) where: Base-Base interactions energy: -926.566 where: short stacking energy: -353.880 Base-Backbone interact. energy: 2.326 local terms energy: -366.868361 where: bonds (distance) C4'-P energy: -65.062 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -82.638 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -103.771 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1327.266383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.266383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.866383 (E_RNA) where: Base-Base interactions energy: -685.155 where: short stacking energy: -270.043 Base-Backbone interact. energy: -0.782 local terms energy: -356.929925 where: bonds (distance) C4'-P energy: -68.297 bonds (distance) P-C4' energy: -76.969 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -71.606 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2003.731748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.731748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.331748 (E_RNA) where: Base-Base interactions energy: -1162.509 where: short stacking energy: -482.891 Base-Backbone interact. energy: -0.012 local terms energy: -511.811639 where: bonds (distance) C4'-P energy: -91.329 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -101.241 flat angles P-C4'-P energy: -72.912 tors. eta vs tors. theta energy: -164.975 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1910.414092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.414092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.414092 (E_RNA) where: Base-Base interactions energy: -1100.609 where: short stacking energy: -448.104 Base-Backbone interact. energy: 0.711 local terms energy: -495.515929 where: bonds (distance) C4'-P energy: -99.088 bonds (distance) P-C4' energy: -87.476 flat angles C4'-P-C4' energy: -96.022 flat angles P-C4'-P energy: -67.174 tors. eta vs tors. theta energy: -145.757 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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1875.095846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.095846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.095846 (E_RNA) where: Base-Base interactions energy: -1048.810 where: short stacking energy: -450.873 Base-Backbone interact. energy: -3.668 local terms energy: -498.617388 where: bonds (distance) C4'-P energy: -86.208 bonds (distance) P-C4' energy: -93.378 flat angles C4'-P-C4' energy: -104.352 flat angles P-C4'-P energy: -68.770 tors. eta vs tors. theta energy: -145.910 Dist. restrs. and SS energy: -324.000 (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: 348 Temperature: 1.050000 Total energy: -1822.619150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.619150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.619150 (E_RNA) where: Base-Base interactions energy: -1053.861 where: short stacking energy: -424.737 Base-Backbone interact. energy: 0.025 local terms energy: -453.783513 where: bonds (distance) C4'-P energy: -87.454 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -95.442 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -131.508 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1815.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.543946 (E_RNA) where: Base-Base interactions energy: -1025.160 where: short stacking energy: -433.907 Base-Backbone interact. energy: 1.586 local terms energy: -462.969932 where: bonds (distance) C4'-P energy: -78.940 bonds (distance) P-C4' energy: -74.361 flat angles C4'-P-C4' energy: -96.201 flat angles P-C4'-P energy: -65.115 tors. eta vs tors. theta energy: -148.353 Dist. restrs. and SS energy: -329.400 (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: -1716.472862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.472862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.872862 (E_RNA) where: Base-Base interactions energy: -958.719 where: short stacking energy: -383.501 Base-Backbone interact. energy: -1.099 local terms energy: -429.054794 where: bonds (distance) C4'-P energy: -77.491 bonds (distance) P-C4' energy: -73.630 flat angles C4'-P-C4' energy: -92.409 flat angles P-C4'-P energy: -55.884 tors. eta vs tors. theta energy: -129.641 Dist. restrs. and SS energy: -327.600 (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: 348 Temperature: 1.200000 Total energy: -1703.987608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.987608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.587608 (E_RNA) where: Base-Base interactions energy: -967.779 where: short stacking energy: -379.121 Base-Backbone interact. energy: 0.691 local terms energy: -416.499998 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -74.666 flat angles C4'-P-C4' energy: -93.065 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -136.638 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1632.436631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.436631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.836631 (E_RNA) where: Base-Base interactions energy: -938.014 where: short stacking energy: -363.449 Base-Backbone interact. energy: 0.111 local terms energy: -411.933890 where: bonds (distance) C4'-P energy: -79.006 bonds (distance) P-C4' energy: -78.196 flat angles C4'-P-C4' energy: -77.353 flat angles P-C4'-P energy: -60.879 tors. eta vs tors. theta energy: -116.499 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1647.820474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.820474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.820474 (E_RNA) where: Base-Base interactions energy: -943.212 where: short stacking energy: -374.396 Base-Backbone interact. energy: -0.950 local terms energy: -397.659207 where: bonds (distance) C4'-P energy: -60.941 bonds (distance) P-C4' energy: -57.233 flat angles C4'-P-C4' energy: -92.523 flat angles P-C4'-P energy: -63.612 tors. eta vs tors. theta energy: -123.350 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1337.614477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.614477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.814477 (E_RNA) where: Base-Base interactions energy: -727.013 where: short stacking energy: -285.013 Base-Backbone interact. energy: -0.669 local terms energy: -320.132924 where: bonds (distance) C4'-P energy: -63.449 bonds (distance) P-C4' energy: -70.647 flat angles C4'-P-C4' energy: -72.602 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -72.337 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2015.809521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.809521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.009521 (E_RNA) where: Base-Base interactions energy: -1165.464 where: short stacking energy: -485.831 Base-Backbone interact. energy: 0.394 local terms energy: -515.939770 where: bonds (distance) C4'-P energy: -85.774 bonds (distance) P-C4' energy: -80.648 flat angles C4'-P-C4' energy: -110.317 flat angles P-C4'-P energy: -73.490 tors. eta vs tors. theta energy: -165.711 Dist. restrs. and SS energy: -334.800 (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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1919.845313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.845313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.445313 (E_RNA) where: Base-Base interactions energy: -1123.435 where: short stacking energy: -462.671 Base-Backbone interact. energy: 0.458 local terms energy: -485.467859 where: bonds (distance) C4'-P energy: -80.910 bonds (distance) P-C4' energy: -80.155 flat angles C4'-P-C4' energy: -98.456 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -144.754 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1883.543427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.543427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.343427 (E_RNA) where: Base-Base interactions energy: -1076.445 where: short stacking energy: -447.801 Base-Backbone interact. energy: -2.728 local terms energy: -473.169695 where: bonds (distance) C4'-P energy: -83.937 bonds (distance) P-C4' energy: -77.508 flat angles C4'-P-C4' energy: -103.458 flat angles P-C4'-P energy: -64.449 tors. eta vs tors. theta energy: -143.817 Dist. restrs. and SS energy: -331.200 (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: 349 Temperature: 1.050000 Total energy: -1853.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.120091 (E_RNA) where: Base-Base interactions energy: -1086.309 where: short stacking energy: -442.164 Base-Backbone interact. energy: -0.973 local terms energy: -452.838194 where: bonds (distance) C4'-P energy: -84.488 bonds (distance) P-C4' energy: -81.575 flat angles C4'-P-C4' energy: -85.714 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -143.818 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1785.083958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.083958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.483958 (E_RNA) where: Base-Base interactions energy: -1007.601 where: short stacking energy: -397.355 Base-Backbone interact. energy: -1.857 local terms energy: -466.026108 where: bonds (distance) C4'-P energy: -77.603 bonds (distance) P-C4' energy: -89.561 flat angles C4'-P-C4' energy: -98.302 flat angles P-C4'-P energy: -63.431 tors. eta vs tors. theta energy: -137.130 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1766.901275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.901275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.701275 (E_RNA) where: Base-Base interactions energy: -1008.735 where: short stacking energy: -421.395 Base-Backbone interact. energy: -1.673 local terms energy: -434.293414 where: bonds (distance) C4'-P energy: -66.457 bonds (distance) P-C4' energy: -77.096 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -57.448 tors. eta vs tors. theta energy: -143.329 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1699.484646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.484646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.084646 (E_RNA) where: Base-Base interactions energy: -959.940 where: short stacking energy: -411.645 Base-Backbone interact. energy: -0.590 local terms energy: -436.554557 where: bonds (distance) C4'-P energy: -81.731 bonds (distance) P-C4' energy: -77.581 flat angles C4'-P-C4' energy: -94.685 flat angles P-C4'-P energy: -50.399 tors. eta vs tors. theta energy: -132.158 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1626.508495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.508495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.508495 (E_RNA) where: Base-Base interactions energy: -907.436 where: short stacking energy: -368.557 Base-Backbone interact. energy: 0.319 local terms energy: -413.391426 where: bonds (distance) C4'-P energy: -69.210 bonds (distance) P-C4' energy: -85.094 flat angles C4'-P-C4' energy: -94.235 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -114.213 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1588.453737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.453737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.253737 (E_RNA) where: Base-Base interactions energy: -887.229 where: short stacking energy: -349.365 Base-Backbone interact. energy: -0.736 local terms energy: -396.288371 where: bonds (distance) C4'-P energy: -73.767 bonds (distance) P-C4' energy: -67.213 flat angles C4'-P-C4' energy: -88.841 flat angles P-C4'-P energy: -47.709 tors. eta vs tors. theta energy: -118.758 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1356.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.389380 (E_RNA) where: Base-Base interactions energy: -739.830 where: short stacking energy: -302.717 Base-Backbone interact. energy: -1.722 local terms energy: -326.837234 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -54.569 tors. eta vs tors. theta energy: -71.854 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2004.216888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.216888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.816888 (E_RNA) where: Base-Base interactions energy: -1167.981 where: short stacking energy: -500.159 Base-Backbone interact. energy: -1.064 local terms energy: -514.772157 where: bonds (distance) C4'-P energy: -87.160 bonds (distance) P-C4' energy: -93.925 flat angles C4'-P-C4' energy: -112.487 flat angles P-C4'-P energy: -57.728 tors. eta vs tors. theta energy: -163.471 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1937.392536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.392536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.992536 (E_RNA) where: Base-Base interactions energy: -1135.205 where: short stacking energy: -465.435 Base-Backbone interact. energy: -2.167 local terms energy: -497.620722 where: bonds (distance) C4'-P energy: -91.431 bonds (distance) P-C4' energy: -92.522 flat angles C4'-P-C4' energy: -105.050 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -144.373 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: 350 Temperature: 1.000000 Total energy: -1883.520403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.520403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.520403 (E_RNA) where: Base-Base interactions energy: -1091.117 where: short stacking energy: -439.967 Base-Backbone interact. energy: 3.081 local terms energy: -471.484463 where: bonds (distance) C4'-P energy: -85.837 bonds (distance) P-C4' energy: -77.016 flat angles C4'-P-C4' energy: -104.225 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -140.068 Dist. restrs. and SS energy: -324.000 (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: -1847.780389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.780389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.180389 (E_RNA) where: Base-Base interactions energy: -1087.188 where: short stacking energy: -434.085 Base-Backbone interact. energy: 6.798 local terms energy: -448.789841 where: bonds (distance) C4'-P energy: -72.949 bonds (distance) P-C4' energy: -75.802 flat angles C4'-P-C4' energy: -97.091 flat angles P-C4'-P energy: -55.330 tors. eta vs tors. theta energy: -147.618 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1796.886694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.886694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.486694 (E_RNA) where: Base-Base interactions energy: -1029.531 where: short stacking energy: -416.203 Base-Backbone interact. energy: -0.851 local terms energy: -455.105366 where: bonds (distance) C4'-P energy: -74.083 bonds (distance) P-C4' energy: -86.695 flat angles C4'-P-C4' energy: -93.644 flat angles P-C4'-P energy: -65.548 tors. eta vs tors. theta energy: -135.135 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1744.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.588856 (E_RNA) where: Base-Base interactions energy: -1008.882 where: short stacking energy: -401.958 Base-Backbone interact. energy: -2.339 local terms energy: -429.368273 where: bonds (distance) C4'-P energy: -75.802 bonds (distance) P-C4' energy: -74.771 flat angles C4'-P-C4' energy: -85.088 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -138.770 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: 350 Temperature: 1.200000 Total energy: -1688.822400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.822400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.622400 (E_RNA) where: Base-Base interactions energy: -943.585 where: short stacking energy: -398.517 Base-Backbone interact. energy: -1.192 local terms energy: -412.844628 where: bonds (distance) C4'-P energy: -73.178 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -84.189 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -135.263 Dist. restrs. and SS energy: -331.200 (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: 350 Temperature: 1.250000 Total energy: -1620.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.905632 (E_RNA) where: Base-Base interactions energy: -930.041 where: short stacking energy: -359.896 Base-Backbone interact. energy: -0.505 local terms energy: -387.359100 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -119.660 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1641.506613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.506613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.706613 (E_RNA) where: Base-Base interactions energy: -893.303 where: short stacking energy: -356.025 Base-Backbone interact. energy: 0.288 local terms energy: -431.691325 where: bonds (distance) C4'-P energy: -76.082 bonds (distance) P-C4' energy: -85.733 flat angles C4'-P-C4' energy: -83.650 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -128.948 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1320.648256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.648256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.248256 (E_RNA) where: Base-Base interactions energy: -713.921 where: short stacking energy: -284.325 Base-Backbone interact. energy: -0.682 local terms energy: -321.645297 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -82.218 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -77.975 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2010.501574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.501574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.501574 (E_RNA) where: Base-Base interactions energy: -1159.614 where: short stacking energy: -501.881 Base-Backbone interact. energy: -0.720 local terms energy: -517.168251 where: bonds (distance) C4'-P energy: -93.773 bonds (distance) P-C4' energy: -82.069 flat angles C4'-P-C4' energy: -103.665 flat angles P-C4'-P energy: -74.842 tors. eta vs tors. theta energy: -162.820 Dist. restrs. and SS energy: -333.000 (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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1938.830166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.830166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.030166 (E_RNA) where: Base-Base interactions energy: -1115.826 where: short stacking energy: -440.621 Base-Backbone interact. energy: -0.574 local terms energy: -496.629378 where: bonds (distance) C4'-P energy: -87.325 bonds (distance) P-C4' energy: -84.791 flat angles C4'-P-C4' energy: -102.562 flat angles P-C4'-P energy: -70.974 tors. eta vs tors. theta energy: -150.977 Dist. restrs. and SS energy: -325.800 (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: 351 Temperature: 1.000000 Total energy: -1880.760223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.760223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.760223 (E_RNA) where: Base-Base interactions energy: -1101.777 where: short stacking energy: -443.048 Base-Backbone interact. energy: -1.093 local terms energy: -471.889841 where: bonds (distance) C4'-P energy: -75.977 bonds (distance) P-C4' energy: -87.729 flat angles C4'-P-C4' energy: -92.318 flat angles P-C4'-P energy: -72.142 tors. eta vs tors. theta energy: -143.724 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: 351 Temperature: 1.050000 Total energy: -1863.389676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.389676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.389676 (E_RNA) where: Base-Base interactions energy: -1089.769 where: short stacking energy: -436.996 Base-Backbone interact. energy: 0.044 local terms energy: -458.664319 where: bonds (distance) C4'-P energy: -68.511 bonds (distance) P-C4' energy: -81.043 flat angles C4'-P-C4' energy: -108.384 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -139.227 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: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1784.758650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.758650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.958650 (E_RNA) where: Base-Base interactions energy: -1035.873 where: short stacking energy: -408.691 Base-Backbone interact. energy: 2.303 local terms energy: -434.387946 where: bonds (distance) C4'-P energy: -66.883 bonds (distance) P-C4' energy: -79.155 flat angles C4'-P-C4' energy: -92.060 flat angles P-C4'-P energy: -64.102 tors. eta vs tors. theta energy: -132.188 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: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1767.732669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.732669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.532669 (E_RNA) where: Base-Base interactions energy: -1011.576 where: short stacking energy: -398.392 Base-Backbone interact. energy: -0.356 local terms energy: -424.600291 where: bonds (distance) C4'-P energy: -75.228 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -88.375 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -133.171 Dist. restrs. and SS energy: -331.200 (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: 351 Temperature: 1.200000 Total energy: -1687.833783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.833783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.633783 (E_RNA) where: Base-Base interactions energy: -947.097 where: short stacking energy: -377.630 Base-Backbone interact. energy: -0.581 local terms energy: -417.956003 where: bonds (distance) C4'-P energy: -63.893 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -131.058 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1692.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.128668 (E_RNA) where: Base-Base interactions energy: -976.522 where: short stacking energy: -413.101 Base-Backbone interact. energy: 3.780 local terms energy: -419.386647 where: bonds (distance) C4'-P energy: -81.824 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -93.445 flat angles P-C4'-P energy: -49.851 tors. eta vs tors. theta energy: -128.815 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1569.306340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.306340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.906340 (E_RNA) where: Base-Base interactions energy: -870.623 where: short stacking energy: -332.027 Base-Backbone interact. energy: -2.283 local terms energy: -376.000339 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -109.084 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1279.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.584185 (E_RNA) where: Base-Base interactions energy: -667.327 where: short stacking energy: -256.053 Base-Backbone interact. energy: -1.710 local terms energy: -347.547054 where: bonds (distance) C4'-P energy: -81.859 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -73.488 flat angles P-C4'-P energy: -52.595 tors. eta vs tors. theta energy: -70.341 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2009.612839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.612839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.612839 (E_RNA) where: Base-Base interactions energy: -1171.222 where: short stacking energy: -492.126 Base-Backbone interact. energy: -2.818 local terms energy: -511.573531 where: bonds (distance) C4'-P energy: -89.778 bonds (distance) P-C4' energy: -84.071 flat angles C4'-P-C4' energy: -106.604 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -163.912 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1938.831408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.831408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.631408 (E_RNA) where: Base-Base interactions energy: -1111.425 where: short stacking energy: -435.489 Base-Backbone interact. energy: -2.062 local terms energy: -512.143692 where: bonds (distance) C4'-P energy: -91.722 bonds (distance) P-C4' energy: -86.893 flat angles C4'-P-C4' energy: -103.087 flat angles P-C4'-P energy: -80.546 tors. eta vs tors. theta energy: -149.895 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1865.762128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.762128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.362128 (E_RNA) where: Base-Base interactions energy: -1070.362 where: short stacking energy: -443.482 Base-Backbone interact. energy: -0.671 local terms energy: -465.328960 where: bonds (distance) C4'-P energy: -74.156 bonds (distance) P-C4' energy: -88.673 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -58.654 tors. eta vs tors. theta energy: -145.084 Dist. restrs. and SS energy: -329.400 (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: 352 Temperature: 1.050000 Total energy: -1860.209029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.209029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.009029 (E_RNA) where: Base-Base interactions energy: -1086.517 where: short stacking energy: -448.392 Base-Backbone interact. energy: -0.075 local terms energy: -478.416949 where: bonds (distance) C4'-P energy: -73.000 bonds (distance) P-C4' energy: -78.114 flat angles C4'-P-C4' energy: -106.498 flat angles P-C4'-P energy: -71.014 tors. eta vs tors. theta energy: -149.791 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: 352 Temperature: 1.100000 Total energy: -1808.894050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.894050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.494050 (E_RNA) where: Base-Base interactions energy: -1032.304 where: short stacking energy: -432.649 Base-Backbone interact. energy: 0.352 local terms energy: -456.542124 where: bonds (distance) C4'-P energy: -90.623 bonds (distance) P-C4' energy: -76.374 flat angles C4'-P-C4' energy: -104.955 flat angles P-C4'-P energy: -51.075 tors. eta vs tors. theta energy: -133.516 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1745.989537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.989537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.989537 (E_RNA) where: Base-Base interactions energy: -994.278 where: short stacking energy: -411.337 Base-Backbone interact. energy: 0.726 local terms energy: -446.437583 where: bonds (distance) C4'-P energy: -79.138 bonds (distance) P-C4' energy: -76.917 flat angles C4'-P-C4' energy: -91.980 flat angles P-C4'-P energy: -64.303 tors. eta vs tors. theta energy: -134.099 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1720.219687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.219687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.419687 (E_RNA) where: Base-Base interactions energy: -958.002 where: short stacking energy: -398.060 Base-Backbone interact. energy: 1.177 local terms energy: -437.595160 where: bonds (distance) C4'-P energy: -71.815 bonds (distance) P-C4' energy: -81.108 flat angles C4'-P-C4' energy: -91.256 flat angles P-C4'-P energy: -55.961 tors. eta vs tors. theta energy: -137.456 Dist. restrs. and SS energy: -325.800 (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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1625.604876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.604876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.604876 (E_RNA) where: Base-Base interactions energy: -899.719 where: short stacking energy: -370.749 Base-Backbone interact. energy: 1.174 local terms energy: -412.060059 where: bonds (distance) C4'-P energy: -82.476 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -55.548 tors. eta vs tors. theta energy: -119.365 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1553.072604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.072604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.472604 (E_RNA) where: Base-Base interactions energy: -866.738 where: short stacking energy: -324.325 Base-Backbone interact. energy: 0.042 local terms energy: -367.776543 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -75.870 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -105.102 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1280.426022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.426022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.226022 (E_RNA) where: Base-Base interactions energy: -685.940 where: short stacking energy: -254.294 Base-Backbone interact. energy: 2.736 local terms energy: -329.021759 where: bonds (distance) C4'-P energy: -71.238 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -74.010 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2001.191292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.191292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.591292 (E_RNA) where: Base-Base interactions energy: -1163.609 where: short stacking energy: -470.561 Base-Backbone interact. energy: 2.657 local terms energy: -512.639101 where: bonds (distance) C4'-P energy: -86.813 bonds (distance) P-C4' energy: -84.624 flat angles C4'-P-C4' energy: -101.902 flat angles P-C4'-P energy: -74.429 tors. eta vs tors. theta energy: -164.871 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1932.143758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.143758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.743758 (E_RNA) where: Base-Base interactions energy: -1120.487 where: short stacking energy: -457.889 Base-Backbone interact. energy: 2.042 local terms energy: -502.298056 where: bonds (distance) C4'-P energy: -72.403 bonds (distance) P-C4' energy: -90.875 flat angles C4'-P-C4' energy: -108.822 flat angles P-C4'-P energy: -77.067 tors. eta vs tors. theta energy: -153.131 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1894.403417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.403417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.603417 (E_RNA) where: Base-Base interactions energy: -1083.087 where: short stacking energy: -454.554 Base-Backbone interact. energy: -0.182 local terms energy: -485.334292 where: bonds (distance) C4'-P energy: -88.424 bonds (distance) P-C4' energy: -83.744 flat angles C4'-P-C4' energy: -104.494 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -149.818 Dist. restrs. and SS energy: -325.800 (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: 353 Temperature: 1.050000 Total energy: -1843.305622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.305622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.105622 (E_RNA) where: Base-Base interactions energy: -1089.825 where: short stacking energy: -453.924 Base-Backbone interact. energy: 0.204 local terms energy: -440.484979 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -74.071 flat angles C4'-P-C4' energy: -93.447 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -145.586 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1800.008390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.008390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.808390 (E_RNA) where: Base-Base interactions energy: -1023.960 where: short stacking energy: -405.109 Base-Backbone interact. energy: 0.702 local terms energy: -445.549868 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -73.633 flat angles C4'-P-C4' energy: -95.587 flat angles P-C4'-P energy: -66.691 tors. eta vs tors. theta energy: -142.661 Dist. restrs. and SS energy: -331.200 (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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1791.887750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.887750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.687750 (E_RNA) where: Base-Base interactions energy: -1062.367 where: short stacking energy: -409.950 Base-Backbone interact. energy: 2.290 local terms energy: -445.611664 where: bonds (distance) C4'-P energy: -72.935 bonds (distance) P-C4' energy: -80.294 flat angles C4'-P-C4' energy: -93.077 flat angles P-C4'-P energy: -63.935 tors. eta vs tors. theta energy: -135.371 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: 353 Temperature: 1.200000 Total energy: -1722.471138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.471138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.071138 (E_RNA) where: Base-Base interactions energy: -1000.853 where: short stacking energy: -406.181 Base-Backbone interact. energy: -2.824 local terms energy: -425.394414 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -79.925 flat angles C4'-P-C4' energy: -97.015 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -130.353 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: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1662.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.753963 (E_RNA) where: Base-Base interactions energy: -911.695 where: short stacking energy: -371.834 Base-Backbone interact. energy: 0.993 local terms energy: -431.051401 where: bonds (distance) C4'-P energy: -61.916 bonds (distance) P-C4' energy: -81.711 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -61.225 tors. eta vs tors. theta energy: -134.084 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1601.736225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.736225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.936225 (E_RNA) where: Base-Base interactions energy: -917.908 where: short stacking energy: -359.378 Base-Backbone interact. energy: -0.405 local terms energy: -375.623133 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -69.816 flat angles C4'-P-C4' energy: -83.924 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -116.491 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1288.919304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.919304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.119304 (E_RNA) where: Base-Base interactions energy: -700.296 where: short stacking energy: -272.969 Base-Backbone interact. energy: 0.182 local terms energy: -317.005715 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -81.147 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2001.910984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.910984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.910984 (E_RNA) where: Base-Base interactions energy: -1155.585 where: short stacking energy: -483.549 Base-Backbone interact. energy: 3.707 local terms energy: -526.033143 where: bonds (distance) C4'-P energy: -86.384 bonds (distance) P-C4' energy: -94.126 flat angles C4'-P-C4' energy: -110.515 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -162.212 Dist. restrs. and SS energy: -324.000 (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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1928.879151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.879151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.679151 (E_RNA) where: Base-Base interactions energy: -1106.264 where: short stacking energy: -444.569 Base-Backbone interact. energy: -0.226 local terms energy: -509.188533 where: bonds (distance) C4'-P energy: -81.653 bonds (distance) P-C4' energy: -94.579 flat angles C4'-P-C4' energy: -109.824 flat angles P-C4'-P energy: -70.788 tors. eta vs tors. theta energy: -152.345 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1907.526659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.526659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.326659 (E_RNA) where: Base-Base interactions energy: -1094.916 where: short stacking energy: -444.410 Base-Backbone interact. energy: -2.098 local terms energy: -488.311910 where: bonds (distance) C4'-P energy: -84.411 bonds (distance) P-C4' energy: -86.077 flat angles C4'-P-C4' energy: -107.150 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -140.360 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1817.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.149998 (E_RNA) where: Base-Base interactions energy: -1058.365 where: short stacking energy: -429.203 Base-Backbone interact. energy: -0.656 local terms energy: -456.128837 where: bonds (distance) C4'-P energy: -82.908 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -100.758 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -139.467 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1818.079297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.079297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.279297 (E_RNA) where: Base-Base interactions energy: -1054.029 where: short stacking energy: -421.072 Base-Backbone interact. energy: 0.019 local terms energy: -456.268679 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -56.308 tors. eta vs tors. theta energy: -138.378 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1775.653903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.653903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.453903 (E_RNA) where: Base-Base interactions energy: -1014.984 where: short stacking energy: -416.560 Base-Backbone interact. energy: -1.166 local terms energy: -446.303786 where: bonds (distance) C4'-P energy: -75.721 bonds (distance) P-C4' energy: -76.620 flat angles C4'-P-C4' energy: -94.863 flat angles P-C4'-P energy: -65.840 tors. eta vs tors. theta energy: -133.259 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1717.046580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.046580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.846580 (E_RNA) where: Base-Base interactions energy: -948.724 where: short stacking energy: -400.012 Base-Backbone interact. energy: -0.715 local terms energy: -445.407897 where: bonds (distance) C4'-P energy: -86.784 bonds (distance) P-C4' energy: -80.592 flat angles C4'-P-C4' energy: -89.700 flat angles P-C4'-P energy: -55.799 tors. eta vs tors. theta energy: -132.533 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1710.465857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.465857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.865857 (E_RNA) where: Base-Base interactions energy: -980.837 where: short stacking energy: -392.128 Base-Backbone interact. energy: -1.753 local terms energy: -418.275682 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -86.938 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -134.288 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1601.953536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.953536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.153536 (E_RNA) where: Base-Base interactions energy: -895.418 where: short stacking energy: -337.117 Base-Backbone interact. energy: 0.479 local terms energy: -399.214719 where: bonds (distance) C4'-P energy: -80.462 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -81.552 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -115.921 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1316.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.599692 (E_RNA) where: Base-Base interactions energy: -700.030 where: short stacking energy: -278.846 Base-Backbone interact. energy: -1.271 local terms energy: -334.298793 where: bonds (distance) C4'-P energy: -70.937 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -78.052 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -71.382 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: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2014.794686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.794686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.794686 (E_RNA) where: Base-Base interactions energy: -1171.108 where: short stacking energy: -488.237 Base-Backbone interact. energy: -0.567 local terms energy: -528.120091 where: bonds (distance) C4'-P energy: -90.820 bonds (distance) P-C4' energy: -93.571 flat angles C4'-P-C4' energy: -104.069 flat angles P-C4'-P energy: -75.661 tors. eta vs tors. theta energy: -163.999 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1920.342181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.342181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.142181 (E_RNA) where: Base-Base interactions energy: -1088.752 where: short stacking energy: -437.586 Base-Backbone interact. energy: -2.325 local terms energy: -489.065293 where: bonds (distance) C4'-P energy: -87.116 bonds (distance) P-C4' energy: -86.596 flat angles C4'-P-C4' energy: -102.822 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -145.585 Dist. restrs. and SS energy: -340.200 (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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1923.027117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.027117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.427117 (E_RNA) where: Base-Base interactions energy: -1117.290 where: short stacking energy: -439.699 Base-Backbone interact. energy: 0.136 local terms energy: -487.272332 where: bonds (distance) C4'-P energy: -82.467 bonds (distance) P-C4' energy: -87.780 flat angles C4'-P-C4' energy: -101.165 flat angles P-C4'-P energy: -76.384 tors. eta vs tors. theta energy: -139.477 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1828.401437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.401437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.401437 (E_RNA) where: Base-Base interactions energy: -1050.439 where: short stacking energy: -443.972 Base-Backbone interact. energy: -2.498 local terms energy: -451.464138 where: bonds (distance) C4'-P energy: -67.690 bonds (distance) P-C4' energy: -82.078 flat angles C4'-P-C4' energy: -95.253 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -138.939 Dist. restrs. and SS energy: -324.000 (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: 355 Temperature: 1.100000 Total energy: -1825.236828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.236828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.036828 (E_RNA) where: Base-Base interactions energy: -1058.808 where: short stacking energy: -427.059 Base-Backbone interact. energy: -0.082 local terms energy: -453.147166 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -97.440 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -139.739 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1780.169276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.169276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.769276 (E_RNA) where: Base-Base interactions energy: -993.071 where: short stacking energy: -412.455 Base-Backbone interact. energy: -2.313 local terms energy: -446.384441 where: bonds (distance) C4'-P energy: -75.984 bonds (distance) P-C4' energy: -76.180 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -57.262 tors. eta vs tors. theta energy: -139.964 Dist. restrs. and SS energy: -338.400 (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: 355 Temperature: 1.200000 Total energy: -1676.453875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.453875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.253875 (E_RNA) where: Base-Base interactions energy: -961.464 where: short stacking energy: -390.256 Base-Backbone interact. energy: 0.661 local terms energy: -402.451158 where: bonds (distance) C4'-P energy: -57.002 bonds (distance) P-C4' energy: -75.541 flat angles C4'-P-C4' energy: -87.044 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -127.253 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1702.091427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.091427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.891427 (E_RNA) where: Base-Base interactions energy: -963.593 where: short stacking energy: -375.494 Base-Backbone interact. energy: -1.493 local terms energy: -432.804719 where: bonds (distance) C4'-P energy: -82.902 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -67.114 tors. eta vs tors. theta energy: -137.358 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1574.070123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.070123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.870123 (E_RNA) where: Base-Base interactions energy: -901.339 where: short stacking energy: -363.086 Base-Backbone interact. energy: 0.047 local terms energy: -368.578120 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -85.460 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -108.589 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1315.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.787259 (E_RNA) where: Base-Base interactions energy: -701.150 where: short stacking energy: -307.123 Base-Backbone interact. energy: -2.403 local terms energy: -347.234984 where: bonds (distance) C4'-P energy: -71.336 bonds (distance) P-C4' energy: -73.157 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -48.756 tors. eta vs tors. theta energy: -81.675 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: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2013.922729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.922729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.722729 (E_RNA) where: Base-Base interactions energy: -1148.328 where: short stacking energy: -477.949 Base-Backbone interact. energy: -0.747 local terms energy: -542.647663 where: bonds (distance) C4'-P energy: -92.414 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -115.766 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -165.626 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1934.111941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.111941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.311941 (E_RNA) where: Base-Base interactions energy: -1105.479 where: short stacking energy: -460.309 Base-Backbone interact. energy: -2.314 local terms energy: -500.519250 where: bonds (distance) C4'-P energy: -89.557 bonds (distance) P-C4' energy: -88.252 flat angles C4'-P-C4' energy: -106.197 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -145.433 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1891.757842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.757842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.557842 (E_RNA) where: Base-Base interactions energy: -1087.187 where: short stacking energy: -451.461 Base-Backbone interact. energy: -2.033 local terms energy: -480.338124 where: bonds (distance) C4'-P energy: -79.589 bonds (distance) P-C4' energy: -83.988 flat angles C4'-P-C4' energy: -102.727 flat angles P-C4'-P energy: -66.351 tors. eta vs tors. theta energy: -147.683 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1839.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.046495 (E_RNA) where: Base-Base interactions energy: -1062.557 where: short stacking energy: -444.281 Base-Backbone interact. energy: -2.062 local terms energy: -450.427923 where: bonds (distance) C4'-P energy: -74.378 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -96.294 flat angles P-C4'-P energy: -71.516 tors. eta vs tors. theta energy: -146.334 Dist. restrs. and SS energy: -324.000 (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: 356 Temperature: 1.100000 Total energy: -1811.071571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.071571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.871571 (E_RNA) where: Base-Base interactions energy: -1023.920 where: short stacking energy: -411.942 Base-Backbone interact. energy: 0.341 local terms energy: -456.292021 where: bonds (distance) C4'-P energy: -75.055 bonds (distance) P-C4' energy: -85.967 flat angles C4'-P-C4' energy: -89.611 flat angles P-C4'-P energy: -63.854 tors. eta vs tors. theta energy: -141.805 Dist. restrs. and SS energy: -331.200 (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: 356 Temperature: 1.150000 Total energy: -1810.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.497415 (E_RNA) where: Base-Base interactions energy: -1039.243 where: short stacking energy: -417.687 Base-Backbone interact. energy: -0.362 local terms energy: -460.892244 where: bonds (distance) C4'-P energy: -78.973 bonds (distance) P-C4' energy: -77.439 flat angles C4'-P-C4' energy: -96.461 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -139.546 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1719.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.296860 (E_RNA) where: Base-Base interactions energy: -1006.559 where: short stacking energy: -395.558 Base-Backbone interact. energy: -0.680 local terms energy: -410.058196 where: bonds (distance) C4'-P energy: -62.587 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -87.699 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -129.403 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1663.426050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.426050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.426050 (E_RNA) where: Base-Base interactions energy: -965.319 where: short stacking energy: -374.419 Base-Backbone interact. energy: -1.279 local terms energy: -372.827848 where: bonds (distance) C4'-P energy: -65.309 bonds (distance) P-C4' energy: -65.057 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -125.139 Dist. restrs. and SS energy: -324.000 (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: 356 Temperature: 1.300000 Total energy: -1598.380674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.380674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.580674 (E_RNA) where: Base-Base interactions energy: -897.126 where: short stacking energy: -364.770 Base-Backbone interact. energy: 1.639 local terms energy: -395.093162 where: bonds (distance) C4'-P energy: -68.831 bonds (distance) P-C4' energy: -78.546 flat angles C4'-P-C4' energy: -88.629 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -114.398 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: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1256.893860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.893860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.093860 (E_RNA) where: Base-Base interactions energy: -663.843 where: short stacking energy: -258.292 Base-Backbone interact. energy: 3.825 local terms energy: -316.075504 where: bonds (distance) C4'-P energy: -66.441 bonds (distance) P-C4' energy: -73.347 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -48.694 tors. eta vs tors. theta energy: -52.409 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2007.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.577338 (E_RNA) where: Base-Base interactions energy: -1157.290 where: short stacking energy: -478.668 Base-Backbone interact. energy: -1.304 local terms energy: -533.983281 where: bonds (distance) C4'-P energy: -89.690 bonds (distance) P-C4' energy: -91.698 flat angles C4'-P-C4' energy: -111.423 flat angles P-C4'-P energy: -77.509 tors. eta vs tors. theta energy: -163.663 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: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1943.184735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.184735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.384735 (E_RNA) where: Base-Base interactions energy: -1132.925 where: short stacking energy: -467.262 Base-Backbone interact. energy: -3.701 local terms energy: -480.758956 where: bonds (distance) C4'-P energy: -93.047 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -104.408 flat angles P-C4'-P energy: -58.385 tors. eta vs tors. theta energy: -143.993 Dist. restrs. and SS energy: -325.800 (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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1914.669862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.669862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.069862 (E_RNA) where: Base-Base interactions energy: -1114.724 where: short stacking energy: -450.562 Base-Backbone interact. energy: -2.662 local terms energy: -478.684495 where: bonds (distance) C4'-P energy: -92.227 bonds (distance) P-C4' energy: -70.141 flat angles C4'-P-C4' energy: -101.836 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -146.865 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1825.028839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.028839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.828839 (E_RNA) where: Base-Base interactions energy: -1028.401 where: short stacking energy: -426.113 Base-Backbone interact. energy: 2.807 local terms energy: -477.234964 where: bonds (distance) C4'-P energy: -78.970 bonds (distance) P-C4' energy: -90.915 flat angles C4'-P-C4' energy: -103.112 flat angles P-C4'-P energy: -58.607 tors. eta vs tors. theta energy: -145.631 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1810.745899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.745899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.545899 (E_RNA) where: Base-Base interactions energy: -1019.619 where: short stacking energy: -414.585 Base-Backbone interact. energy: -1.772 local terms energy: -467.155197 where: bonds (distance) C4'-P energy: -83.977 bonds (distance) P-C4' energy: -86.181 flat angles C4'-P-C4' energy: -92.969 flat angles P-C4'-P energy: -62.268 tors. eta vs tors. theta energy: -141.760 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1741.632932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.632932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.832932 (E_RNA) where: Base-Base interactions energy: -986.399 where: short stacking energy: -384.658 Base-Backbone interact. energy: -2.256 local terms energy: -445.177801 where: bonds (distance) C4'-P energy: -72.356 bonds (distance) P-C4' energy: -88.467 flat angles C4'-P-C4' energy: -92.062 flat angles P-C4'-P energy: -55.624 tors. eta vs tors. theta energy: -136.669 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1726.824420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.824420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.224420 (E_RNA) where: Base-Base interactions energy: -971.797 where: short stacking energy: -375.282 Base-Backbone interact. energy: 2.615 local terms energy: -439.042142 where: bonds (distance) C4'-P energy: -72.520 bonds (distance) P-C4' energy: -78.598 flat angles C4'-P-C4' energy: -90.104 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -137.136 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: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1620.201614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.201614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.401614 (E_RNA) where: Base-Base interactions energy: -938.805 where: short stacking energy: -369.885 Base-Backbone interact. energy: -1.058 local terms energy: -381.539122 where: bonds (distance) C4'-P energy: -72.753 bonds (distance) P-C4' energy: -60.671 flat angles C4'-P-C4' energy: -90.501 flat angles P-C4'-P energy: -57.970 tors. eta vs tors. theta energy: -99.645 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: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1537.408502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.408502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.408502 (E_RNA) where: Base-Base interactions energy: -854.567 where: short stacking energy: -338.205 Base-Backbone interact. energy: 0.440 local terms energy: -377.282275 where: bonds (distance) C4'-P energy: -63.670 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -86.279 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -115.049 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: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1239.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.819879 (E_RNA) where: Base-Base interactions energy: -647.502 where: short stacking energy: -252.393 Base-Backbone interact. energy: -0.184 local terms energy: -325.133614 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -78.762 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -65.818 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1998.076783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.076783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.876783 (E_RNA) where: Base-Base interactions energy: -1188.968 where: short stacking energy: -487.671 Base-Backbone interact. energy: 2.328 local terms energy: -498.236956 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -88.834 flat angles C4'-P-C4' energy: -102.607 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -160.678 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: 358 Temperature: 0.950000 Total energy: -1946.136892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.136892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.336892 (E_RNA) where: Base-Base interactions energy: -1103.001 where: short stacking energy: -466.768 Base-Backbone interact. energy: 3.472 local terms energy: -511.807728 where: bonds (distance) C4'-P energy: -96.123 bonds (distance) P-C4' energy: -89.904 flat angles C4'-P-C4' energy: -103.327 flat angles P-C4'-P energy: -75.248 tors. eta vs tors. theta energy: -147.206 Dist. restrs. and SS energy: -334.800 (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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1913.201840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.201840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.801840 (E_RNA) where: Base-Base interactions energy: -1099.631 where: short stacking energy: -468.270 Base-Backbone interact. energy: 2.829 local terms energy: -496.000054 where: bonds (distance) C4'-P energy: -82.626 bonds (distance) P-C4' energy: -93.356 flat angles C4'-P-C4' energy: -107.380 flat angles P-C4'-P energy: -66.038 tors. eta vs tors. theta energy: -146.601 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1825.421775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.421775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.621775 (E_RNA) where: Base-Base interactions energy: -1042.133 where: short stacking energy: -407.612 Base-Backbone interact. energy: -0.797 local terms energy: -474.691841 where: bonds (distance) C4'-P energy: -77.651 bonds (distance) P-C4' energy: -89.835 flat angles C4'-P-C4' energy: -97.043 flat angles P-C4'-P energy: -69.932 tors. eta vs tors. theta energy: -140.230 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1785.852042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.852042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.452042 (E_RNA) where: Base-Base interactions energy: -1012.103 where: short stacking energy: -426.813 Base-Backbone interact. energy: 3.504 local terms energy: -447.852440 where: bonds (distance) C4'-P energy: -85.988 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -100.323 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -132.973 Dist. restrs. and SS energy: -329.400 (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: 358 Temperature: 1.150000 Total energy: -1763.384366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.384366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.784366 (E_RNA) where: Base-Base interactions energy: -988.988 where: short stacking energy: -397.818 Base-Backbone interact. energy: -0.941 local terms energy: -463.854771 where: bonds (distance) C4'-P energy: -85.231 bonds (distance) P-C4' energy: -86.219 flat angles C4'-P-C4' energy: -94.132 flat angles P-C4'-P energy: -64.586 tors. eta vs tors. theta energy: -133.687 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1711.880078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.880078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.080078 (E_RNA) where: Base-Base interactions energy: -939.815 where: short stacking energy: -367.066 Base-Backbone interact. energy: -1.074 local terms energy: -454.190473 where: bonds (distance) C4'-P energy: -84.137 bonds (distance) P-C4' energy: -89.038 flat angles C4'-P-C4' energy: -83.856 flat angles P-C4'-P energy: -55.838 tors. eta vs tors. theta energy: -141.321 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1613.280367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.280367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.880367 (E_RNA) where: Base-Base interactions energy: -906.119 where: short stacking energy: -350.568 Base-Backbone interact. energy: -0.754 local terms energy: -404.007398 where: bonds (distance) C4'-P energy: -68.750 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -86.240 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -113.841 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1528.780554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.780554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.580554 (E_RNA) where: Base-Base interactions energy: -849.975 where: short stacking energy: -349.342 Base-Backbone interact. energy: -1.489 local terms energy: -364.117064 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -73.688 flat angles P-C4'-P energy: -54.713 tors. eta vs tors. theta energy: -119.882 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1251.886949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.886949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.286949 (E_RNA) where: Base-Base interactions energy: -680.967 where: short stacking energy: -279.596 Base-Backbone interact. energy: -0.286 local terms energy: -324.034184 where: bonds (distance) C4'-P energy: -70.274 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -50.331 tors. eta vs tors. theta energy: -74.898 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2000.036057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.036057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.436057 (E_RNA) where: Base-Base interactions energy: -1157.761 where: short stacking energy: -478.394 Base-Backbone interact. energy: -0.459 local terms energy: -523.216883 where: bonds (distance) C4'-P energy: -94.257 bonds (distance) P-C4' energy: -91.184 flat angles C4'-P-C4' energy: -100.037 flat angles P-C4'-P energy: -73.331 tors. eta vs tors. theta energy: -164.407 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: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1940.679876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.679876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.679876 (E_RNA) where: Base-Base interactions energy: -1104.803 where: short stacking energy: -456.519 Base-Backbone interact. energy: -1.641 local terms energy: -510.235852 where: bonds (distance) C4'-P energy: -94.044 bonds (distance) P-C4' energy: -80.760 flat angles C4'-P-C4' energy: -104.510 flat angles P-C4'-P energy: -75.730 tors. eta vs tors. theta energy: -155.192 Dist. restrs. and SS energy: -324.000 (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: -1899.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.038703 (E_RNA) where: Base-Base interactions energy: -1090.747 where: short stacking energy: -434.519 Base-Backbone interact. energy: -3.999 local terms energy: -470.292166 where: bonds (distance) C4'-P energy: -90.980 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -99.268 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -141.420 Dist. restrs. and SS energy: -334.800 (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: 359 Temperature: 1.050000 Total energy: -1850.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.682841 (E_RNA) where: Base-Base interactions energy: -1065.268 where: short stacking energy: -452.856 Base-Backbone interact. energy: 3.165 local terms energy: -476.579264 where: bonds (distance) C4'-P energy: -73.945 bonds (distance) P-C4' energy: -90.418 flat angles C4'-P-C4' energy: -102.876 flat angles P-C4'-P energy: -62.472 tors. eta vs tors. theta energy: -146.868 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1823.827166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.827166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.027166 (E_RNA) where: Base-Base interactions energy: -1017.328 where: short stacking energy: -408.547 Base-Backbone interact. energy: -2.000 local terms energy: -487.698529 where: bonds (distance) C4'-P energy: -85.537 bonds (distance) P-C4' energy: -98.613 flat angles C4'-P-C4' energy: -96.773 flat angles P-C4'-P energy: -67.672 tors. eta vs tors. theta energy: -139.103 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1754.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.366771 (E_RNA) where: Base-Base interactions energy: -1010.136 where: short stacking energy: -392.599 Base-Backbone interact. energy: 3.091 local terms energy: -421.322461 where: bonds (distance) C4'-P energy: -74.911 bonds (distance) P-C4' energy: -73.414 flat angles C4'-P-C4' energy: -87.623 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -131.816 Dist. restrs. and SS energy: -325.800 (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: 359 Temperature: 1.200000 Total energy: -1655.780313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.780313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.380313 (E_RNA) where: Base-Base interactions energy: -941.574 where: short stacking energy: -387.639 Base-Backbone interact. energy: 4.144 local terms energy: -406.950461 where: bonds (distance) C4'-P energy: -80.126 bonds (distance) P-C4' energy: -69.229 flat angles C4'-P-C4' energy: -78.762 flat angles P-C4'-P energy: -47.146 tors. eta vs tors. theta energy: -131.687 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1651.457592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.457592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.857592 (E_RNA) where: Base-Base interactions energy: -909.735 where: short stacking energy: -364.752 Base-Backbone interact. energy: -1.034 local terms energy: -422.088455 where: bonds (distance) C4'-P energy: -68.704 bonds (distance) P-C4' energy: -74.215 flat angles C4'-P-C4' energy: -86.033 flat angles P-C4'-P energy: -65.357 tors. eta vs tors. theta energy: -127.779 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1592.765148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.765148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.365148 (E_RNA) where: Base-Base interactions energy: -890.719 where: short stacking energy: -348.056 Base-Backbone interact. energy: -0.766 local terms energy: -380.880563 where: bonds (distance) C4'-P energy: -56.341 bonds (distance) P-C4' energy: -73.611 flat angles C4'-P-C4' energy: -90.224 flat angles P-C4'-P energy: -45.415 tors. eta vs tors. theta energy: -115.289 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1304.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.376699 (E_RNA) where: Base-Base interactions energy: -714.405 where: short stacking energy: -259.138 Base-Backbone interact. energy: 0.637 local terms energy: -313.608975 where: bonds (distance) C4'-P energy: -63.389 bonds (distance) P-C4' energy: -63.997 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -54.525 tors. eta vs tors. theta energy: -61.098 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1982.120804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.120804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.920804 (E_RNA) where: Base-Base interactions energy: -1149.553 where: short stacking energy: -475.568 Base-Backbone interact. energy: -0.138 local terms energy: -510.230115 where: bonds (distance) C4'-P energy: -97.910 bonds (distance) P-C4' energy: -85.107 flat angles C4'-P-C4' energy: -107.155 flat angles P-C4'-P energy: -61.647 tors. eta vs tors. theta energy: -158.412 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1953.347070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.347070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.747070 (E_RNA) where: Base-Base interactions energy: -1112.961 where: short stacking energy: -470.392 Base-Backbone interact. energy: 3.787 local terms energy: -525.572992 where: bonds (distance) C4'-P energy: -92.995 bonds (distance) P-C4' energy: -91.886 flat angles C4'-P-C4' energy: -109.538 flat angles P-C4'-P energy: -76.318 tors. eta vs tors. theta energy: -154.836 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: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1887.069820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.069820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.069820 (E_RNA) where: Base-Base interactions energy: -1098.313 where: short stacking energy: -445.943 Base-Backbone interact. energy: -1.084 local terms energy: -463.673199 where: bonds (distance) C4'-P energy: -65.792 bonds (distance) P-C4' energy: -84.566 flat angles C4'-P-C4' energy: -102.856 flat angles P-C4'-P energy: -68.932 tors. eta vs tors. theta energy: -141.526 Dist. restrs. and SS energy: -324.000 (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: 360 Temperature: 1.050000 Total energy: -1871.566542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.566542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.366542 (E_RNA) where: Base-Base interactions energy: -1046.236 where: short stacking energy: -457.132 Base-Backbone interact. energy: -0.563 local terms energy: -493.567256 where: bonds (distance) C4'-P energy: -84.078 bonds (distance) P-C4' energy: -85.701 flat angles C4'-P-C4' energy: -99.343 flat angles P-C4'-P energy: -74.673 tors. eta vs tors. theta energy: -149.773 Dist. restrs. and SS energy: -331.200 (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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1760.271319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.271319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.071319 (E_RNA) where: Base-Base interactions energy: -1013.273 where: short stacking energy: -413.999 Base-Backbone interact. energy: 3.870 local terms energy: -437.667454 where: bonds (distance) C4'-P energy: -72.257 bonds (distance) P-C4' energy: -72.177 flat angles C4'-P-C4' energy: -99.864 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -129.191 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: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1751.391574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.391574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.591574 (E_RNA) where: Base-Base interactions energy: -979.185 where: short stacking energy: -380.843 Base-Backbone interact. energy: -1.587 local terms energy: -462.819636 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -84.553 flat angles C4'-P-C4' energy: -94.226 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -131.938 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: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1650.130967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.130967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.130967 (E_RNA) where: Base-Base interactions energy: -950.327 where: short stacking energy: -383.544 Base-Backbone interact. energy: -1.277 local terms energy: -383.526855 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -64.148 flat angles C4'-P-C4' energy: -87.823 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -121.919 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1687.935607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.935607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.935607 (E_RNA) where: Base-Base interactions energy: -956.539 where: short stacking energy: -360.326 Base-Backbone interact. energy: 1.755 local terms energy: -418.151486 where: bonds (distance) C4'-P energy: -75.628 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -124.606 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: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1565.537020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.537020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.337020 (E_RNA) where: Base-Base interactions energy: -884.769 where: short stacking energy: -353.740 Base-Backbone interact. energy: -1.515 local terms energy: -384.053000 where: bonds (distance) C4'-P energy: -70.006 bonds (distance) P-C4' energy: -71.802 flat angles C4'-P-C4' energy: -79.291 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -120.019 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: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1308.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.699889 (E_RNA) where: Base-Base interactions energy: -710.802 where: short stacking energy: -269.516 Base-Backbone interact. energy: -1.904 local terms energy: -319.994203 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -68.857 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: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1984.475407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.475407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.875407 (E_RNA) where: Base-Base interactions energy: -1150.475 where: short stacking energy: -468.364 Base-Backbone interact. energy: -1.149 local terms energy: -523.251240 where: bonds (distance) C4'-P energy: -87.022 bonds (distance) P-C4' energy: -94.176 flat angles C4'-P-C4' energy: -106.487 flat angles P-C4'-P energy: -75.228 tors. eta vs tors. theta energy: -160.337 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1948.824889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.824889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.624889 (E_RNA) where: Base-Base interactions energy: -1135.146 where: short stacking energy: -460.095 Base-Backbone interact. energy: -1.778 local terms energy: -507.700297 where: bonds (distance) C4'-P energy: -95.422 bonds (distance) P-C4' energy: -87.060 flat angles C4'-P-C4' energy: -107.329 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -145.681 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: 361 Temperature: 1.000000 Total energy: -1901.348845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.348845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.948845 (E_RNA) where: Base-Base interactions energy: -1092.183 where: short stacking energy: -436.536 Base-Backbone interact. energy: 1.259 local terms energy: -490.024867 where: bonds (distance) C4'-P energy: -93.327 bonds (distance) P-C4' energy: -81.057 flat angles C4'-P-C4' energy: -100.420 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -147.283 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1866.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.367138 (E_RNA) where: Base-Base interactions energy: -1073.876 where: short stacking energy: -440.167 Base-Backbone interact. energy: -1.114 local terms energy: -449.377125 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -82.874 flat angles C4'-P-C4' energy: -89.847 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -147.025 Dist. restrs. and SS energy: -342.000 (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: 361 Temperature: 1.100000 Total energy: -1789.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.960215 (E_RNA) where: Base-Base interactions energy: -1033.187 where: short stacking energy: -431.139 Base-Backbone interact. energy: 1.407 local terms energy: -446.180533 where: bonds (distance) C4'-P energy: -87.034 bonds (distance) P-C4' energy: -81.917 flat angles C4'-P-C4' energy: -86.119 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -139.801 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1780.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.806193 (E_RNA) where: Base-Base interactions energy: -1010.174 where: short stacking energy: -413.868 Base-Backbone interact. energy: 4.607 local terms energy: -454.239072 where: bonds (distance) C4'-P energy: -72.732 bonds (distance) P-C4' energy: -90.078 flat angles C4'-P-C4' energy: -91.951 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -138.957 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1648.208357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.208357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.808357 (E_RNA) where: Base-Base interactions energy: -938.032 where: short stacking energy: -364.655 Base-Backbone interact. energy: -3.328 local terms energy: -386.448418 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -74.176 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -62.348 tors. eta vs tors. theta energy: -116.123 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1658.974001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.974001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.974001 (E_RNA) where: Base-Base interactions energy: -947.355 where: short stacking energy: -370.089 Base-Backbone interact. energy: -1.281 local terms energy: -404.337494 where: bonds (distance) C4'-P energy: -72.747 bonds (distance) P-C4' energy: -67.936 flat angles C4'-P-C4' energy: -87.417 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -127.740 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1578.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.712224 (E_RNA) where: Base-Base interactions energy: -870.723 where: short stacking energy: -348.489 Base-Backbone interact. energy: 0.052 local terms energy: -395.040553 where: bonds (distance) C4'-P energy: -84.666 bonds (distance) P-C4' energy: -77.095 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -113.689 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1324.468820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.468820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.268820 (E_RNA) where: Base-Base interactions energy: -710.606 where: short stacking energy: -280.679 Base-Backbone interact. energy: -0.076 local terms energy: -336.587042 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -72.860 flat angles C4'-P-C4' energy: -70.811 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -85.987 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1994.127803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.127803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.127803 (E_RNA) where: Base-Base interactions energy: -1142.258 where: short stacking energy: -482.912 Base-Backbone interact. energy: -1.060 local terms energy: -517.809876 where: bonds (distance) C4'-P energy: -86.300 bonds (distance) P-C4' energy: -87.571 flat angles C4'-P-C4' energy: -110.581 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -161.228 Dist. restrs. and SS energy: -333.000 (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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1915.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.655050 (E_RNA) where: Base-Base interactions energy: -1117.600 where: short stacking energy: -456.231 Base-Backbone interact. energy: 5.726 local terms energy: -491.781238 where: bonds (distance) C4'-P energy: -85.875 bonds (distance) P-C4' energy: -82.840 flat angles C4'-P-C4' energy: -105.605 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -144.518 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1898.773409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.773409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.173409 (E_RNA) where: Base-Base interactions energy: -1099.209 where: short stacking energy: -437.597 Base-Backbone interact. energy: -3.450 local terms energy: -486.514909 where: bonds (distance) C4'-P energy: -83.643 bonds (distance) P-C4' energy: -93.495 flat angles C4'-P-C4' energy: -101.899 flat angles P-C4'-P energy: -66.378 tors. eta vs tors. theta energy: -141.101 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1851.176969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.176969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.776969 (E_RNA) where: Base-Base interactions energy: -1053.460 where: short stacking energy: -427.931 Base-Backbone interact. energy: -1.135 local terms energy: -467.182180 where: bonds (distance) C4'-P energy: -84.767 bonds (distance) P-C4' energy: -84.676 flat angles C4'-P-C4' energy: -97.693 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -136.887 Dist. restrs. and SS energy: -329.400 (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: 362 Temperature: 1.100000 Total energy: -1807.790994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.790994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.990994 (E_RNA) where: Base-Base interactions energy: -1021.487 where: short stacking energy: -417.278 Base-Backbone interact. energy: 0.771 local terms energy: -461.275129 where: bonds (distance) C4'-P energy: -75.863 bonds (distance) P-C4' energy: -84.220 flat angles C4'-P-C4' energy: -95.524 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -142.010 Dist. restrs. and SS energy: -325.800 (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: 362 Temperature: 1.150000 Total energy: -1764.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.338977 (E_RNA) where: Base-Base interactions energy: -1024.525 where: short stacking energy: -401.536 Base-Backbone interact. energy: -1.170 local terms energy: -441.644284 where: bonds (distance) C4'-P energy: -70.973 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -83.664 flat angles P-C4'-P energy: -59.991 tors. eta vs tors. theta energy: -144.304 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1697.642688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.642688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.042688 (E_RNA) where: Base-Base interactions energy: -951.192 where: short stacking energy: -382.999 Base-Backbone interact. energy: 1.155 local terms energy: -420.005689 where: bonds (distance) C4'-P energy: -76.996 bonds (distance) P-C4' energy: -70.726 flat angles C4'-P-C4' energy: -90.181 flat angles P-C4'-P energy: -56.121 tors. eta vs tors. theta energy: -125.981 Dist. restrs. and SS energy: -327.600 (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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1640.534029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.534029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.334029 (E_RNA) where: Base-Base interactions energy: -937.623 where: short stacking energy: -385.261 Base-Backbone interact. energy: 1.358 local terms energy: -391.069102 where: bonds (distance) C4'-P energy: -67.288 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -84.007 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -126.595 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: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1539.925858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.925858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.325858 (E_RNA) where: Base-Base interactions energy: -844.544 where: short stacking energy: -334.215 Base-Backbone interact. energy: -1.773 local terms energy: -402.008731 where: bonds (distance) C4'-P energy: -79.979 bonds (distance) P-C4' energy: -75.356 flat angles C4'-P-C4' energy: -90.813 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -110.463 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1336.844232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.844232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.844232 (E_RNA) where: Base-Base interactions energy: -747.345 where: short stacking energy: -290.435 Base-Backbone interact. energy: 2.801 local terms energy: -313.300214 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -77.450 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -76.476 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1981.442789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.442789 (E_RNA) where: Base-Base interactions energy: -1112.484 where: short stacking energy: -478.387 Base-Backbone interact. energy: -0.800 local terms energy: -535.159307 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -94.164 flat angles C4'-P-C4' energy: -110.474 flat angles P-C4'-P energy: -75.250 tors. eta vs tors. theta energy: -161.507 Dist. restrs. and SS energy: -333.000 (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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1922.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.372071 (E_RNA) where: Base-Base interactions energy: -1119.896 where: short stacking energy: -458.404 Base-Backbone interact. energy: -0.528 local terms energy: -492.948927 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -107.422 flat angles P-C4'-P energy: -71.281 tors. eta vs tors. theta energy: -153.401 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: 363 Temperature: 1.000000 Total energy: -1879.710607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.710607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.910607 (E_RNA) where: Base-Base interactions energy: -1088.884 where: short stacking energy: -441.992 Base-Backbone interact. energy: 1.117 local terms energy: -466.143780 where: bonds (distance) C4'-P energy: -82.286 bonds (distance) P-C4' energy: -77.762 flat angles C4'-P-C4' energy: -99.300 flat angles P-C4'-P energy: -66.290 tors. eta vs tors. theta energy: -140.507 Dist. restrs. and SS energy: -325.800 (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: 363 Temperature: 1.050000 Total energy: -1885.603187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.603187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.003187 (E_RNA) where: Base-Base interactions energy: -1080.788 where: short stacking energy: -464.324 Base-Backbone interact. energy: 2.960 local terms energy: -489.174985 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -86.139 flat angles C4'-P-C4' energy: -106.823 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -148.017 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: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1804.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.251833 (E_RNA) where: Base-Base interactions energy: -1014.247 where: short stacking energy: -408.738 Base-Backbone interact. energy: -0.536 local terms energy: -480.468865 where: bonds (distance) C4'-P energy: -81.515 bonds (distance) P-C4' energy: -96.306 flat angles C4'-P-C4' energy: -102.152 flat angles P-C4'-P energy: -66.911 tors. eta vs tors. theta energy: -133.584 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1758.837203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.837203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.437203 (E_RNA) where: Base-Base interactions energy: -1034.395 where: short stacking energy: -402.847 Base-Backbone interact. energy: -0.181 local terms energy: -412.860809 where: bonds (distance) C4'-P energy: -62.349 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -90.454 flat angles P-C4'-P energy: -59.632 tors. eta vs tors. theta energy: -126.184 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1717.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.911747 (E_RNA) where: Base-Base interactions energy: -965.546 where: short stacking energy: -399.394 Base-Backbone interact. energy: 1.157 local terms energy: -425.523129 where: bonds (distance) C4'-P energy: -83.317 bonds (distance) P-C4' energy: -69.419 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -136.273 Dist. restrs. and SS energy: -327.600 (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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1643.649089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.649089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.849089 (E_RNA) where: Base-Base interactions energy: -925.823 where: short stacking energy: -358.242 Base-Backbone interact. energy: -1.064 local terms energy: -408.962005 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -77.828 flat angles C4'-P-C4' energy: -95.570 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -117.516 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1594.337430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.337430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.337430 (E_RNA) where: Base-Base interactions energy: -884.581 where: short stacking energy: -334.314 Base-Backbone interact. energy: -0.674 local terms energy: -412.082572 where: bonds (distance) C4'-P energy: -69.901 bonds (distance) P-C4' energy: -92.235 flat angles C4'-P-C4' energy: -78.472 flat angles P-C4'-P energy: -46.241 tors. eta vs tors. theta energy: -125.233 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1348.668219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.668219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.268219 (E_RNA) where: Base-Base interactions energy: -716.514 where: short stacking energy: -299.303 Base-Backbone interact. energy: 0.799 local terms energy: -339.553781 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -76.393 flat angles C4'-P-C4' energy: -83.768 flat angles P-C4'-P energy: -52.821 tors. eta vs tors. theta energy: -78.180 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1977.281969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.281969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.881969 (E_RNA) where: Base-Base interactions energy: -1138.860 where: short stacking energy: -454.454 Base-Backbone interact. energy: -1.473 local terms energy: -507.548887 where: bonds (distance) C4'-P energy: -85.647 bonds (distance) P-C4' energy: -90.641 flat angles C4'-P-C4' energy: -106.311 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -160.916 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1957.983036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.983036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.983036 (E_RNA) where: Base-Base interactions energy: -1123.407 where: short stacking energy: -473.413 Base-Backbone interact. energy: -0.686 local terms energy: -518.889873 where: bonds (distance) C4'-P energy: -84.663 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -110.552 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -155.163 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: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1917.296906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.296906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.896906 (E_RNA) where: Base-Base interactions energy: -1083.430 where: short stacking energy: -467.188 Base-Backbone interact. energy: 1.084 local terms energy: -505.551167 where: bonds (distance) C4'-P energy: -86.375 bonds (distance) P-C4' energy: -103.204 flat angles C4'-P-C4' energy: -99.777 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -150.233 Dist. restrs. and SS energy: -329.400 (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: 364 Temperature: 1.050000 Total energy: -1876.926818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.926818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.526818 (E_RNA) where: Base-Base interactions energy: -1084.259 where: short stacking energy: -434.740 Base-Backbone interact. energy: -0.963 local terms energy: -462.305433 where: bonds (distance) C4'-P energy: -81.167 bonds (distance) P-C4' energy: -79.021 flat angles C4'-P-C4' energy: -103.243 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -139.697 Dist. restrs. and SS energy: -329.400 (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: 364 Temperature: 1.100000 Total energy: -1799.649798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.649798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.849798 (E_RNA) where: Base-Base interactions energy: -1045.381 where: short stacking energy: -423.127 Base-Backbone interact. energy: 0.173 local terms energy: -437.641805 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -96.688 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -134.025 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1794.266970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.266970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.466970 (E_RNA) where: Base-Base interactions energy: -1022.170 where: short stacking energy: -418.995 Base-Backbone interact. energy: -0.032 local terms energy: -455.264567 where: bonds (distance) C4'-P energy: -84.947 bonds (distance) P-C4' energy: -83.260 flat angles C4'-P-C4' energy: -94.581 flat angles P-C4'-P energy: -53.509 tors. eta vs tors. theta energy: -138.968 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1733.765775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.765775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.765775 (E_RNA) where: Base-Base interactions energy: -990.094 where: short stacking energy: -413.959 Base-Backbone interact. energy: -0.266 local terms energy: -419.405538 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -62.514 flat angles C4'-P-C4' energy: -91.365 flat angles P-C4'-P energy: -62.049 tors. eta vs tors. theta energy: -138.636 Dist. restrs. and SS energy: -324.000 (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: 364 Temperature: 1.250000 Total energy: -1642.119001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.119001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.119001 (E_RNA) where: Base-Base interactions energy: -896.236 where: short stacking energy: -352.257 Base-Backbone interact. energy: 0.180 local terms energy: -431.063370 where: bonds (distance) C4'-P energy: -73.451 bonds (distance) P-C4' energy: -80.240 flat angles C4'-P-C4' energy: -96.574 flat angles P-C4'-P energy: -63.052 tors. eta vs tors. theta energy: -117.746 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1583.853142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.853142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.853142 (E_RNA) where: Base-Base interactions energy: -928.360 where: short stacking energy: -385.011 Base-Backbone interact. energy: -0.228 local terms energy: -349.264842 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -70.671 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -121.907 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1381.513393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.513393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.713393 (E_RNA) where: Base-Base interactions energy: -727.484 where: short stacking energy: -288.969 Base-Backbone interact. energy: 0.722 local terms energy: -364.951086 where: bonds (distance) C4'-P energy: -84.212 bonds (distance) P-C4' energy: -72.317 flat angles C4'-P-C4' energy: -77.592 flat angles P-C4'-P energy: -43.341 tors. eta vs tors. theta energy: -87.489 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1980.616698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.616698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.016698 (E_RNA) where: Base-Base interactions energy: -1155.788 where: short stacking energy: -495.552 Base-Backbone interact. energy: -0.750 local terms energy: -496.479131 where: bonds (distance) C4'-P energy: -85.494 bonds (distance) P-C4' energy: -78.229 flat angles C4'-P-C4' energy: -99.658 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -164.771 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1951.209279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.209279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.609279 (E_RNA) where: Base-Base interactions energy: -1123.983 where: short stacking energy: -459.349 Base-Backbone interact. energy: 1.462 local terms energy: -492.088728 where: bonds (distance) C4'-P energy: -82.478 bonds (distance) P-C4' energy: -88.662 flat angles C4'-P-C4' energy: -101.560 flat angles P-C4'-P energy: -69.258 tors. eta vs tors. theta energy: -150.131 Dist. restrs. and SS energy: -336.600 (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: 365 Temperature: 1.000000 Total energy: -1881.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.582236 (E_RNA) where: Base-Base interactions energy: -1052.953 where: short stacking energy: -426.845 Base-Backbone interact. energy: 3.261 local terms energy: -496.889476 where: bonds (distance) C4'-P energy: -89.962 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -109.608 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -143.429 Dist. restrs. and SS energy: -334.800 (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: 365 Temperature: 1.050000 Total energy: -1850.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.883291 (E_RNA) where: Base-Base interactions energy: -1042.819 where: short stacking energy: -440.268 Base-Backbone interact. energy: 1.251 local terms energy: -479.315217 where: bonds (distance) C4'-P energy: -84.847 bonds (distance) P-C4' energy: -89.097 flat angles C4'-P-C4' energy: -91.848 flat angles P-C4'-P energy: -70.085 tors. eta vs tors. theta energy: -143.438 Dist. restrs. and SS energy: -329.400 (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: 365 Temperature: 1.100000 Total energy: -1784.132173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.132173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.332173 (E_RNA) where: Base-Base interactions energy: -1016.020 where: short stacking energy: -412.287 Base-Backbone interact. energy: -0.024 local terms energy: -451.287895 where: bonds (distance) C4'-P energy: -79.048 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -96.807 flat angles P-C4'-P energy: -58.639 tors. eta vs tors. theta energy: -134.232 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1757.110166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.110166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.510166 (E_RNA) where: Base-Base interactions energy: -997.313 where: short stacking energy: -411.649 Base-Backbone interact. energy: -0.969 local terms energy: -449.227679 where: bonds (distance) C4'-P energy: -79.274 bonds (distance) P-C4' energy: -81.560 flat angles C4'-P-C4' energy: -84.344 flat angles P-C4'-P energy: -65.808 tors. eta vs tors. theta energy: -138.240 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: 365 Temperature: 1.200000 Total energy: -1743.970172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.970172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.170172 (E_RNA) where: Base-Base interactions energy: -982.908 where: short stacking energy: -406.509 Base-Backbone interact. energy: -1.241 local terms energy: -443.021503 where: bonds (distance) C4'-P energy: -73.667 bonds (distance) P-C4' energy: -69.913 flat angles C4'-P-C4' energy: -94.453 flat angles P-C4'-P energy: -68.886 tors. eta vs tors. theta energy: -136.103 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1615.078579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.078579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.278579 (E_RNA) where: Base-Base interactions energy: -900.819 where: short stacking energy: -350.660 Base-Backbone interact. energy: -1.662 local terms energy: -413.797875 where: bonds (distance) C4'-P energy: -76.453 bonds (distance) P-C4' energy: -78.833 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -50.989 tors. eta vs tors. theta energy: -123.915 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1590.738123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.738123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.738123 (E_RNA) where: Base-Base interactions energy: -912.792 where: short stacking energy: -354.964 Base-Backbone interact. energy: -0.851 local terms energy: -362.094731 where: bonds (distance) C4'-P energy: -57.322 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -82.191 flat angles P-C4'-P energy: -48.078 tors. eta vs tors. theta energy: -118.015 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1301.398967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.398967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.198967 (E_RNA) where: Base-Base interactions energy: -691.202 where: short stacking energy: -267.231 Base-Backbone interact. energy: -1.616 local terms energy: -331.381403 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -77.910 flat angles C4'-P-C4' energy: -62.645 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -71.264 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1990.149139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.149139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.549139 (E_RNA) where: Base-Base interactions energy: -1150.401 where: short stacking energy: -487.344 Base-Backbone interact. energy: -2.858 local terms energy: -509.290663 where: bonds (distance) C4'-P energy: -86.423 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -103.461 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -163.432 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1937.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.235982 (E_RNA) where: Base-Base interactions energy: -1137.895 where: short stacking energy: -467.977 Base-Backbone interact. energy: 2.901 local terms energy: -484.241099 where: bonds (distance) C4'-P energy: -82.566 bonds (distance) P-C4' energy: -84.714 flat angles C4'-P-C4' energy: -98.935 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -152.326 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1904.190636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.190636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.790636 (E_RNA) where: Base-Base interactions energy: -1097.300 where: short stacking energy: -453.095 Base-Backbone interact. energy: -0.266 local terms energy: -495.224523 where: bonds (distance) C4'-P energy: -95.168 bonds (distance) P-C4' energy: -79.693 flat angles C4'-P-C4' energy: -111.177 flat angles P-C4'-P energy: -59.791 tors. eta vs tors. theta energy: -149.397 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: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1868.346753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.346753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.946753 (E_RNA) where: Base-Base interactions energy: -1063.513 where: short stacking energy: -442.361 Base-Backbone interact. energy: 0.110 local terms energy: -475.543729 where: bonds (distance) C4'-P energy: -88.004 bonds (distance) P-C4' energy: -86.965 flat angles C4'-P-C4' energy: -97.937 flat angles P-C4'-P energy: -64.050 tors. eta vs tors. theta energy: -138.588 Dist. restrs. and SS energy: -329.400 (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: 366 Temperature: 1.100000 Total energy: -1797.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.312204 (E_RNA) where: Base-Base interactions energy: -1033.123 where: short stacking energy: -433.673 Base-Backbone interact. energy: 0.101 local terms energy: -455.289941 where: bonds (distance) C4'-P energy: -76.760 bonds (distance) P-C4' energy: -79.023 flat angles C4'-P-C4' energy: -95.071 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: -143.474 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1751.827066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.827066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.427066 (E_RNA) where: Base-Base interactions energy: -982.897 where: short stacking energy: -397.260 Base-Backbone interact. energy: -1.816 local terms energy: -446.714026 where: bonds (distance) C4'-P energy: -86.221 bonds (distance) P-C4' energy: -79.975 flat angles C4'-P-C4' energy: -97.595 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -130.683 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1740.606946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.406946 (E_RNA) where: Base-Base interactions energy: -1006.287 where: short stacking energy: -395.514 Base-Backbone interact. energy: 2.105 local terms energy: -414.225269 where: bonds (distance) C4'-P energy: -70.647 bonds (distance) P-C4' energy: -69.469 flat angles C4'-P-C4' energy: -88.641 flat angles P-C4'-P energy: -57.002 tors. eta vs tors. theta energy: -128.466 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1607.227208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.227208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.027208 (E_RNA) where: Base-Base interactions energy: -891.928 where: short stacking energy: -357.465 Base-Backbone interact. energy: -1.611 local terms energy: -409.488735 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -68.468 flat angles C4'-P-C4' energy: -86.825 flat angles P-C4'-P energy: -59.329 tors. eta vs tors. theta energy: -122.306 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: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1588.776665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.776665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.776665 (E_RNA) where: Base-Base interactions energy: -871.667 where: short stacking energy: -338.340 Base-Backbone interact. energy: -0.310 local terms energy: -392.800082 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -81.459 flat angles C4'-P-C4' energy: -86.449 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -116.978 Dist. restrs. and SS energy: -324.000 (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: 366 Temperature: 1.350000 Total energy: -1359.516977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.516977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.716977 (E_RNA) where: Base-Base interactions energy: -733.289 where: short stacking energy: -268.515 Base-Backbone interact. energy: 4.090 local terms energy: -349.517704 where: bonds (distance) C4'-P energy: -68.551 bonds (distance) P-C4' energy: -72.183 flat angles C4'-P-C4' energy: -73.215 flat angles P-C4'-P energy: -53.965 tors. eta vs tors. theta energy: -81.604 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1991.035901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.035901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.035901 (E_RNA) where: Base-Base interactions energy: -1162.994 where: short stacking energy: -479.227 Base-Backbone interact. energy: -1.602 local terms energy: -502.440281 where: bonds (distance) C4'-P energy: -76.136 bonds (distance) P-C4' energy: -85.836 flat angles C4'-P-C4' energy: -107.715 flat angles P-C4'-P energy: -70.828 tors. eta vs tors. theta energy: -161.926 Dist. restrs. and SS energy: -324.000 (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: 367 Temperature: 0.950000 Total energy: -1941.324383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.324383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.524383 (E_RNA) where: Base-Base interactions energy: -1107.565 where: short stacking energy: -448.675 Base-Backbone interact. energy: 1.099 local terms energy: -500.057664 where: bonds (distance) C4'-P energy: -88.399 bonds (distance) P-C4' energy: -86.482 flat angles C4'-P-C4' energy: -96.493 flat angles P-C4'-P energy: -74.567 tors. eta vs tors. theta energy: -154.116 Dist. restrs. and SS energy: -334.800 (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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1913.949516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.949516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.949516 (E_RNA) where: Base-Base interactions energy: -1130.129 where: short stacking energy: -459.394 Base-Backbone interact. energy: 0.364 local terms energy: -469.184375 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -99.996 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -150.610 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: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1861.081759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.081759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.081759 (E_RNA) where: Base-Base interactions energy: -1051.758 where: short stacking energy: -429.247 Base-Backbone interact. energy: 3.858 local terms energy: -489.181057 where: bonds (distance) C4'-P energy: -91.995 bonds (distance) P-C4' energy: -87.551 flat angles C4'-P-C4' energy: -101.578 flat angles P-C4'-P energy: -62.290 tors. eta vs tors. theta energy: -145.767 Dist. restrs. and SS energy: -324.000 (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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1771.064643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.064643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.464643 (E_RNA) where: Base-Base interactions energy: -1023.419 where: short stacking energy: -413.778 Base-Backbone interact. energy: 0.551 local terms energy: -429.596295 where: bonds (distance) C4'-P energy: -76.296 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -93.318 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -140.071 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1761.617823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.617823 (E_RNA) where: Base-Base interactions energy: -1004.813 where: short stacking energy: -400.757 Base-Backbone interact. energy: -3.070 local terms energy: -429.734778 where: bonds (distance) C4'-P energy: -70.601 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -96.484 flat angles P-C4'-P energy: -67.774 tors. eta vs tors. theta energy: -141.364 Dist. restrs. and SS energy: -324.000 (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: 367 Temperature: 1.200000 Total energy: -1733.343689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.343689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.743689 (E_RNA) where: Base-Base interactions energy: -1015.891 where: short stacking energy: -412.245 Base-Backbone interact. energy: 0.871 local terms energy: -399.723374 where: bonds (distance) C4'-P energy: -70.213 bonds (distance) P-C4' energy: -65.915 flat angles C4'-P-C4' energy: -77.395 flat angles P-C4'-P energy: -56.138 tors. eta vs tors. theta energy: -130.061 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1643.105694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.105694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.905694 (E_RNA) where: Base-Base interactions energy: -907.771 where: short stacking energy: -363.435 Base-Backbone interact. energy: -1.497 local terms energy: -420.637782 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -80.600 flat angles C4'-P-C4' energy: -95.646 flat angles P-C4'-P energy: -55.693 tors. eta vs tors. theta energy: -121.273 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1615.570613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.570613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.970613 (E_RNA) where: Base-Base interactions energy: -937.765 where: short stacking energy: -353.817 Base-Backbone interact. energy: -1.047 local terms energy: -385.157958 where: bonds (distance) C4'-P energy: -76.011 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -85.732 flat angles P-C4'-P energy: -54.385 tors. eta vs tors. theta energy: -112.796 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1348.587015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.587015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.387015 (E_RNA) where: Base-Base interactions energy: -721.113 where: short stacking energy: -269.400 Base-Backbone interact. energy: -2.077 local terms energy: -348.197379 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -78.724 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -76.684 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1977.643897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.643897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.043897 (E_RNA) where: Base-Base interactions energy: -1127.081 where: short stacking energy: -472.046 Base-Backbone interact. energy: 2.301 local terms energy: -525.264341 where: bonds (distance) C4'-P energy: -94.752 bonds (distance) P-C4' energy: -92.153 flat angles C4'-P-C4' energy: -112.618 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -164.074 Dist. restrs. and SS energy: -327.600 (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: 368 Temperature: 0.950000 Total energy: -1924.703278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.703278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.303278 (E_RNA) where: Base-Base interactions energy: -1121.247 where: short stacking energy: -464.470 Base-Backbone interact. energy: -1.068 local terms energy: -472.988166 where: bonds (distance) C4'-P energy: -70.804 bonds (distance) P-C4' energy: -79.947 flat angles C4'-P-C4' energy: -105.078 flat angles P-C4'-P energy: -65.795 tors. eta vs tors. theta energy: -151.363 Dist. restrs. and SS energy: -329.400 (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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1876.404887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.004887 (E_RNA) where: Base-Base interactions energy: -1075.615 where: short stacking energy: -435.159 Base-Backbone interact. energy: 2.087 local terms energy: -482.477111 where: bonds (distance) C4'-P energy: -79.492 bonds (distance) P-C4' energy: -89.101 flat angles C4'-P-C4' energy: -99.961 flat angles P-C4'-P energy: -69.563 tors. eta vs tors. theta energy: -144.361 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1858.020484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.020484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.220484 (E_RNA) where: Base-Base interactions energy: -1055.327 where: short stacking energy: -426.745 Base-Backbone interact. energy: 3.900 local terms energy: -480.792972 where: bonds (distance) C4'-P energy: -80.252 bonds (distance) P-C4' energy: -96.809 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -143.069 Dist. restrs. and SS energy: -325.800 (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: 368 Temperature: 1.100000 Total energy: -1797.127241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.127241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.727241 (E_RNA) where: Base-Base interactions energy: -1027.182 where: short stacking energy: -434.749 Base-Backbone interact. energy: 2.063 local terms energy: -460.608233 where: bonds (distance) C4'-P energy: -88.995 bonds (distance) P-C4' energy: -81.896 flat angles C4'-P-C4' energy: -91.737 flat angles P-C4'-P energy: -61.999 tors. eta vs tors. theta energy: -135.981 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: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1755.682701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.682701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.682701 (E_RNA) where: Base-Base interactions energy: -978.638 where: short stacking energy: -416.309 Base-Backbone interact. energy: 0.034 local terms energy: -435.079348 where: bonds (distance) C4'-P energy: -59.809 bonds (distance) P-C4' energy: -77.835 flat angles C4'-P-C4' energy: -92.818 flat angles P-C4'-P energy: -60.749 tors. eta vs tors. theta energy: -143.868 Dist. restrs. and SS energy: -342.000 (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: 368 Temperature: 1.200000 Total energy: -1734.586134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.586134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.386134 (E_RNA) where: Base-Base interactions energy: -968.998 where: short stacking energy: -416.529 Base-Backbone interact. energy: 0.326 local terms energy: -443.714103 where: bonds (distance) C4'-P energy: -73.639 bonds (distance) P-C4' energy: -74.747 flat angles C4'-P-C4' energy: -101.854 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -136.989 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: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1636.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.320064 (E_RNA) where: Base-Base interactions energy: -913.113 where: short stacking energy: -364.172 Base-Backbone interact. energy: -2.028 local terms energy: -406.179467 where: bonds (distance) C4'-P energy: -76.867 bonds (distance) P-C4' energy: -70.369 flat angles C4'-P-C4' energy: -80.034 flat angles P-C4'-P energy: -55.848 tors. eta vs tors. theta energy: -123.061 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1581.683673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.683673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.683673 (E_RNA) where: Base-Base interactions energy: -881.138 where: short stacking energy: -352.958 Base-Backbone interact. energy: 3.505 local terms energy: -398.050125 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -70.805 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -115.582 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1346.956249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.956249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.356249 (E_RNA) where: Base-Base interactions energy: -715.693 where: short stacking energy: -269.435 Base-Backbone interact. energy: -1.916 local terms energy: -346.747156 where: bonds (distance) C4'-P energy: -68.426 bonds (distance) P-C4' energy: -76.579 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -75.282 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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2000.882998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.882998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.682998 (E_RNA) where: Base-Base interactions energy: -1166.791 where: short stacking energy: -499.537 Base-Backbone interact. energy: -0.487 local terms energy: -520.405248 where: bonds (distance) C4'-P energy: -86.132 bonds (distance) P-C4' energy: -90.222 flat angles C4'-P-C4' energy: -107.222 flat angles P-C4'-P energy: -72.555 tors. eta vs tors. theta energy: -164.273 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: 369 Temperature: 0.950000 Total energy: -1960.707814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.707814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.507814 (E_RNA) where: Base-Base interactions energy: -1126.143 where: short stacking energy: -440.902 Base-Backbone interact. energy: -3.200 local terms energy: -500.164762 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -96.640 flat angles C4'-P-C4' energy: -100.133 flat angles P-C4'-P energy: -66.168 tors. eta vs tors. theta energy: -150.376 Dist. restrs. and SS energy: -331.200 (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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1865.329646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.329646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.729646 (E_RNA) where: Base-Base interactions energy: -1061.288 where: short stacking energy: -426.411 Base-Backbone interact. energy: -2.103 local terms energy: -474.338185 where: bonds (distance) C4'-P energy: -89.363 bonds (distance) P-C4' energy: -77.369 flat angles C4'-P-C4' energy: -96.034 flat angles P-C4'-P energy: -65.988 tors. eta vs tors. theta energy: -145.584 Dist. restrs. and SS energy: -327.600 (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: 369 Temperature: 1.050000 Total energy: -1851.739215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.739215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.939215 (E_RNA) where: Base-Base interactions energy: -1068.290 where: short stacking energy: -440.029 Base-Backbone interact. energy: 0.652 local terms energy: -467.301982 where: bonds (distance) C4'-P energy: -80.253 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -152.603 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: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1788.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.918505 (E_RNA) where: Base-Base interactions energy: -1028.751 where: short stacking energy: -426.588 Base-Backbone interact. energy: 0.613 local terms energy: -445.780443 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -98.318 flat angles P-C4'-P energy: -55.189 tors. eta vs tors. theta energy: -140.344 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1785.639333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.639333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.839333 (E_RNA) where: Base-Base interactions energy: -1038.616 where: short stacking energy: -417.974 Base-Backbone interact. energy: 4.298 local terms energy: -434.521000 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -66.183 flat angles C4'-P-C4' energy: -89.976 flat angles P-C4'-P energy: -67.454 tors. eta vs tors. theta energy: -134.154 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1739.408621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.408621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.408621 (E_RNA) where: Base-Base interactions energy: -1002.133 where: short stacking energy: -390.218 Base-Backbone interact. energy: 4.495 local terms energy: -426.770476 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -75.703 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -60.574 tors. eta vs tors. theta energy: -129.723 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1660.457721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.457721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.257721 (E_RNA) where: Base-Base interactions energy: -918.863 where: short stacking energy: -367.117 Base-Backbone interact. energy: 0.195 local terms energy: -419.590207 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -87.738 flat angles C4'-P-C4' energy: -80.023 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -119.601 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: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1600.220053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.220053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.220053 (E_RNA) where: Base-Base interactions energy: -871.876 where: short stacking energy: -337.173 Base-Backbone interact. energy: -1.281 local terms energy: -412.063448 where: bonds (distance) C4'-P energy: -70.875 bonds (distance) P-C4' energy: -83.335 flat angles C4'-P-C4' energy: -86.557 flat angles P-C4'-P energy: -54.217 tors. eta vs tors. theta energy: -117.080 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1303.620510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.420510 (E_RNA) where: Base-Base interactions energy: -703.535 where: short stacking energy: -274.694 Base-Backbone interact. energy: -3.851 local terms energy: -337.034425 where: bonds (distance) C4'-P energy: -78.207 bonds (distance) P-C4' energy: -75.502 flat angles C4'-P-C4' energy: -79.363 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -61.816 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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1995.959433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.959433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.159433 (E_RNA) where: Base-Base interactions energy: -1167.476 where: short stacking energy: -481.244 Base-Backbone interact. energy: -0.925 local terms energy: -510.758340 where: bonds (distance) C4'-P energy: -87.978 bonds (distance) P-C4' energy: -79.770 flat angles C4'-P-C4' energy: -105.088 flat angles P-C4'-P energy: -76.381 tors. eta vs tors. theta energy: -161.542 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1929.874656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.874656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.074656 (E_RNA) where: Base-Base interactions energy: -1115.754 where: short stacking energy: -458.761 Base-Backbone interact. energy: -2.743 local terms energy: -485.577805 where: bonds (distance) C4'-P energy: -76.341 bonds (distance) P-C4' energy: -81.154 flat angles C4'-P-C4' energy: -108.755 flat angles P-C4'-P energy: -65.559 tors. eta vs tors. theta energy: -153.769 Dist. restrs. and SS energy: -325.800 (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: 370 Temperature: 1.000000 Total energy: -1882.606605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.606605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.606605 (E_RNA) where: Base-Base interactions energy: -1073.055 where: short stacking energy: -441.734 Base-Backbone interact. energy: 3.865 local terms energy: -480.416434 where: bonds (distance) C4'-P energy: -90.677 bonds (distance) P-C4' energy: -84.465 flat angles C4'-P-C4' energy: -100.061 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -141.609 Dist. restrs. and SS energy: -333.000 (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: 370 Temperature: 1.050000 Total energy: -1853.091134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.091134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.891134 (E_RNA) where: Base-Base interactions energy: -1039.949 where: short stacking energy: -424.673 Base-Backbone interact. energy: 0.332 local terms energy: -491.273642 where: bonds (distance) C4'-P energy: -86.538 bonds (distance) P-C4' energy: -81.866 flat angles C4'-P-C4' energy: -109.158 flat angles P-C4'-P energy: -66.826 tors. eta vs tors. theta energy: -146.886 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1782.013638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.013638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.213638 (E_RNA) where: Base-Base interactions energy: -999.643 where: short stacking energy: -392.448 Base-Backbone interact. energy: -0.285 local terms energy: -474.285635 where: bonds (distance) C4'-P energy: -84.431 bonds (distance) P-C4' energy: -92.832 flat angles C4'-P-C4' energy: -95.884 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -133.138 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1748.047521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.047521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.847521 (E_RNA) where: Base-Base interactions energy: -991.242 where: short stacking energy: -410.803 Base-Backbone interact. energy: -2.733 local terms energy: -440.872621 where: bonds (distance) C4'-P energy: -76.780 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -91.541 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -137.147 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1747.199636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.199636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.599636 (E_RNA) where: Base-Base interactions energy: -1012.732 where: short stacking energy: -399.283 Base-Backbone interact. energy: -0.262 local terms energy: -424.605781 where: bonds (distance) C4'-P energy: -69.798 bonds (distance) P-C4' energy: -74.796 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -128.625 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1639.602491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.602491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.602491 (E_RNA) where: Base-Base interactions energy: -914.964 where: short stacking energy: -369.696 Base-Backbone interact. energy: 3.073 local terms energy: -394.711335 where: bonds (distance) C4'-P energy: -72.455 bonds (distance) P-C4' energy: -76.371 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -46.354 tors. eta vs tors. theta energy: -122.907 Dist. restrs. and SS energy: -333.000 (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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1563.105581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.105581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.505581 (E_RNA) where: Base-Base interactions energy: -899.142 where: short stacking energy: -335.566 Base-Backbone interact. energy: -0.018 local terms energy: -381.345464 where: bonds (distance) C4'-P energy: -75.757 bonds (distance) P-C4' energy: -69.673 flat angles C4'-P-C4' energy: -79.975 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -101.469 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1381.962457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.962457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.162457 (E_RNA) where: Base-Base interactions energy: -777.218 where: short stacking energy: -285.930 Base-Backbone interact. energy: -1.150 local terms energy: -322.793771 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -74.158 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -79.078 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1996.979722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.979722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.979722 (E_RNA) where: Base-Base interactions energy: -1142.051 where: short stacking energy: -458.717 Base-Backbone interact. energy: -0.433 local terms energy: -521.495382 where: bonds (distance) C4'-P energy: -85.556 bonds (distance) P-C4' energy: -88.223 flat angles C4'-P-C4' energy: -102.605 flat angles P-C4'-P energy: -81.962 tors. eta vs tors. theta energy: -163.150 Dist. restrs. and SS energy: -333.000 (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: 371 Temperature: 0.950000 Total energy: -1943.020962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.020962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.420962 (E_RNA) where: Base-Base interactions energy: -1128.559 where: short stacking energy: -465.183 Base-Backbone interact. energy: -1.223 local terms energy: -485.638978 where: bonds (distance) C4'-P energy: -81.934 bonds (distance) P-C4' energy: -77.434 flat angles C4'-P-C4' energy: -102.059 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -153.035 Dist. restrs. and SS energy: -327.600 (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: -1890.975741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.975741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.375741 (E_RNA) where: Base-Base interactions energy: -1053.870 where: short stacking energy: -432.916 Base-Backbone interact. energy: -1.411 local terms energy: -508.094485 where: bonds (distance) C4'-P energy: -98.528 bonds (distance) P-C4' energy: -96.050 flat angles C4'-P-C4' energy: -102.108 flat angles P-C4'-P energy: -62.185 tors. eta vs tors. theta energy: -149.223 Dist. restrs. and SS energy: -327.600 (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: 371 Temperature: 1.050000 Total energy: -1821.956871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.956871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.756871 (E_RNA) where: Base-Base interactions energy: -1041.739 where: short stacking energy: -419.590 Base-Backbone interact. energy: 1.317 local terms energy: -468.334114 where: bonds (distance) C4'-P energy: -75.193 bonds (distance) P-C4' energy: -88.892 flat angles C4'-P-C4' energy: -93.488 flat angles P-C4'-P energy: -71.259 tors. eta vs tors. theta energy: -139.502 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1834.258789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.258789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.658789 (E_RNA) where: Base-Base interactions energy: -1076.045 where: short stacking energy: -453.527 Base-Backbone interact. energy: -0.522 local terms energy: -448.092183 where: bonds (distance) C4'-P energy: -69.353 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -71.979 tors. eta vs tors. theta energy: -151.209 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1727.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.167538 (E_RNA) where: Base-Base interactions energy: -986.239 where: short stacking energy: -398.466 Base-Backbone interact. energy: -0.881 local terms energy: -427.047295 where: bonds (distance) C4'-P energy: -84.464 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -85.590 flat angles P-C4'-P energy: -57.153 tors. eta vs tors. theta energy: -136.304 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: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1760.065274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.065274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.465274 (E_RNA) where: Base-Base interactions energy: -965.486 where: short stacking energy: -394.697 Base-Backbone interact. energy: -1.761 local terms energy: -465.218190 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -80.273 flat angles C4'-P-C4' energy: -99.489 flat angles P-C4'-P energy: -57.767 tors. eta vs tors. theta energy: -138.071 Dist. restrs. and SS energy: -327.600 (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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1654.370273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.370273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.970273 (E_RNA) where: Base-Base interactions energy: -936.591 where: short stacking energy: -351.246 Base-Backbone interact. energy: -2.359 local terms energy: -413.020173 where: bonds (distance) C4'-P energy: -75.563 bonds (distance) P-C4' energy: -86.198 flat angles C4'-P-C4' energy: -81.676 flat angles P-C4'-P energy: -55.766 tors. eta vs tors. theta energy: -113.817 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1580.010921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.010921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.010921 (E_RNA) where: Base-Base interactions energy: -879.209 where: short stacking energy: -359.879 Base-Backbone interact. energy: 2.231 local terms energy: -388.032578 where: bonds (distance) C4'-P energy: -62.317 bonds (distance) P-C4' energy: -67.795 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -67.368 tors. eta vs tors. theta energy: -107.741 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1353.709543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.109543 (E_RNA) where: Base-Base interactions energy: -712.315 where: short stacking energy: -277.236 Base-Backbone interact. energy: 3.436 local terms energy: -344.231068 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -77.205 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -85.954 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: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1994.124425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.124425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.324425 (E_RNA) where: Base-Base interactions energy: -1146.290 where: short stacking energy: -491.390 Base-Backbone interact. energy: -1.388 local terms energy: -520.646830 where: bonds (distance) C4'-P energy: -95.324 bonds (distance) P-C4' energy: -77.797 flat angles C4'-P-C4' energy: -111.486 flat angles P-C4'-P energy: -70.518 tors. eta vs tors. theta energy: -165.521 Dist. restrs. and SS energy: -325.800 (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: 372 Temperature: 0.950000 Total energy: -1924.935640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.935640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.335640 (E_RNA) where: Base-Base interactions energy: -1126.111 where: short stacking energy: -442.267 Base-Backbone interact. energy: -0.961 local terms energy: -470.263732 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -79.941 flat angles C4'-P-C4' energy: -94.719 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -148.964 Dist. restrs. and SS energy: -327.600 (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: -1904.838312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.838312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.638312 (E_RNA) where: Base-Base interactions energy: -1103.800 where: short stacking energy: -455.289 Base-Backbone interact. energy: 3.272 local terms energy: -491.110377 where: bonds (distance) C4'-P energy: -72.825 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -107.654 flat angles P-C4'-P energy: -74.586 tors. eta vs tors. theta energy: -146.965 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1853.081275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.081275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.081275 (E_RNA) where: Base-Base interactions energy: -1061.407 where: short stacking energy: -429.257 Base-Backbone interact. energy: 4.306 local terms energy: -480.979873 where: bonds (distance) C4'-P energy: -88.321 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -96.807 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -149.013 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1804.061786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.061786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.461786 (E_RNA) where: Base-Base interactions energy: -1054.050 where: short stacking energy: -423.608 Base-Backbone interact. energy: -1.655 local terms energy: -438.756591 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -72.136 flat angles C4'-P-C4' energy: -97.960 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -130.852 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1707.423879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.423879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.823879 (E_RNA) where: Base-Base interactions energy: -968.831 where: short stacking energy: -399.747 Base-Backbone interact. energy: -0.517 local terms energy: -446.476461 where: bonds (distance) C4'-P energy: -81.465 bonds (distance) P-C4' energy: -79.250 flat angles C4'-P-C4' energy: -93.440 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -130.150 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: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1709.197346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.197346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.797346 (E_RNA) where: Base-Base interactions energy: -956.638 where: short stacking energy: -393.310 Base-Backbone interact. energy: -0.266 local terms energy: -431.892694 where: bonds (distance) C4'-P energy: -74.181 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -90.724 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -135.842 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1585.434093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.434093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.034093 (E_RNA) where: Base-Base interactions energy: -877.955 where: short stacking energy: -335.885 Base-Backbone interact. energy: -0.668 local terms energy: -422.411293 where: bonds (distance) C4'-P energy: -77.886 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -86.616 flat angles P-C4'-P energy: -61.993 tors. eta vs tors. theta energy: -122.059 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1585.978399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.978399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.378399 (E_RNA) where: Base-Base interactions energy: -893.098 where: short stacking energy: -368.885 Base-Backbone interact. energy: 2.570 local terms energy: -385.851046 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -66.734 flat angles C4'-P-C4' energy: -84.240 flat angles P-C4'-P energy: -55.225 tors. eta vs tors. theta energy: -109.692 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1350.967960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.967960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.167960 (E_RNA) where: Base-Base interactions energy: -729.797 where: short stacking energy: -294.216 Base-Backbone interact. energy: -2.128 local terms energy: -329.242631 where: bonds (distance) C4'-P energy: -59.420 bonds (distance) P-C4' energy: -78.100 flat angles C4'-P-C4' energy: -68.558 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -79.282 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: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2000.555358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.555358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.755358 (E_RNA) where: Base-Base interactions energy: -1164.405 where: short stacking energy: -481.597 Base-Backbone interact. energy: -0.825 local terms energy: -518.525442 where: bonds (distance) C4'-P energy: -82.180 bonds (distance) P-C4' energy: -93.236 flat angles C4'-P-C4' energy: -105.988 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -160.122 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1917.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.604190 (E_RNA) where: Base-Base interactions energy: -1109.200 where: short stacking energy: -439.647 Base-Backbone interact. energy: -3.530 local terms energy: -476.874624 where: bonds (distance) C4'-P energy: -93.650 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -96.268 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -143.020 Dist. restrs. and SS energy: -327.600 (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: 373 Temperature: 1.000000 Total energy: -1911.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.941982 (E_RNA) where: Base-Base interactions energy: -1091.934 where: short stacking energy: -451.969 Base-Backbone interact. energy: -0.837 local terms energy: -511.171106 where: bonds (distance) C4'-P energy: -89.000 bonds (distance) P-C4' energy: -87.195 flat angles C4'-P-C4' energy: -106.679 flat angles P-C4'-P energy: -70.943 tors. eta vs tors. theta energy: -157.354 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: 373 Temperature: 1.050000 Total energy: -1848.422491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.422491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.222491 (E_RNA) where: Base-Base interactions energy: -1044.563 where: short stacking energy: -428.618 Base-Backbone interact. energy: -1.194 local terms energy: -489.465172 where: bonds (distance) C4'-P energy: -81.870 bonds (distance) P-C4' energy: -97.796 flat angles C4'-P-C4' energy: -104.690 flat angles P-C4'-P energy: -63.069 tors. eta vs tors. theta energy: -142.040 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1796.041613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.041613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.441613 (E_RNA) where: Base-Base interactions energy: -1027.301 where: short stacking energy: -415.971 Base-Backbone interact. energy: -1.951 local terms energy: -457.189743 where: bonds (distance) C4'-P energy: -76.595 bonds (distance) P-C4' energy: -79.713 flat angles C4'-P-C4' energy: -96.126 flat angles P-C4'-P energy: -65.926 tors. eta vs tors. theta energy: -138.829 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1711.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.512866 (E_RNA) where: Base-Base interactions energy: -961.881 where: short stacking energy: -383.346 Base-Backbone interact. energy: -0.645 local terms energy: -440.986370 where: bonds (distance) C4'-P energy: -81.153 bonds (distance) P-C4' energy: -80.261 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -66.138 tors. eta vs tors. theta energy: -125.632 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1681.337612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.337612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.937612 (E_RNA) where: Base-Base interactions energy: -961.721 where: short stacking energy: -399.416 Base-Backbone interact. energy: -1.006 local terms energy: -416.210343 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -129.683 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1624.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.775522 (E_RNA) where: Base-Base interactions energy: -921.385 where: short stacking energy: -364.700 Base-Backbone interact. energy: 0.921 local terms energy: -383.311546 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -54.887 tors. eta vs tors. theta energy: -115.066 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: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1553.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.100521 (E_RNA) where: Base-Base interactions energy: -868.466 where: short stacking energy: -322.961 Base-Backbone interact. energy: 0.843 local terms energy: -392.477360 where: bonds (distance) C4'-P energy: -73.365 bonds (distance) P-C4' energy: -71.436 flat angles C4'-P-C4' energy: -84.434 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -108.626 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1381.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.895156 (E_RNA) where: Base-Base interactions energy: -758.433 where: short stacking energy: -302.689 Base-Backbone interact. energy: -0.773 local terms energy: -352.689076 where: bonds (distance) C4'-P energy: -61.011 bonds (distance) P-C4' energy: -82.476 flat angles C4'-P-C4' energy: -74.514 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -80.600 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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1980.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.118141 (E_RNA) where: Base-Base interactions energy: -1156.317 where: short stacking energy: -479.669 Base-Backbone interact. energy: -1.319 local terms energy: -511.481584 where: bonds (distance) C4'-P energy: -94.149 bonds (distance) P-C4' energy: -93.477 flat angles C4'-P-C4' energy: -101.428 flat angles P-C4'-P energy: -67.373 tors. eta vs tors. theta energy: -155.055 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: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1924.855658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.855658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.255658 (E_RNA) where: Base-Base interactions energy: -1125.460 where: short stacking energy: -447.654 Base-Backbone interact. energy: -0.224 local terms energy: -480.571150 where: bonds (distance) C4'-P energy: -85.867 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -92.301 flat angles P-C4'-P energy: -69.023 tors. eta vs tors. theta energy: -153.135 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1934.071320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.071320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.271320 (E_RNA) where: Base-Base interactions energy: -1116.833 where: short stacking energy: -477.797 Base-Backbone interact. energy: 0.975 local terms energy: -510.413318 where: bonds (distance) C4'-P energy: -76.653 bonds (distance) P-C4' energy: -89.921 flat angles C4'-P-C4' energy: -111.918 flat angles P-C4'-P energy: -79.460 tors. eta vs tors. theta energy: -152.461 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: 374 Temperature: 1.050000 Total energy: -1839.951738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.951738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.151738 (E_RNA) where: Base-Base interactions energy: -1046.160 where: short stacking energy: -443.829 Base-Backbone interact. energy: 3.325 local terms energy: -471.315952 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -101.417 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -146.337 Dist. restrs. and SS energy: -325.800 (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: 374 Temperature: 1.100000 Total energy: -1801.075679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.075679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.075679 (E_RNA) where: Base-Base interactions energy: -1025.506 where: short stacking energy: -416.857 Base-Backbone interact. energy: -3.075 local terms energy: -457.494716 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -81.531 flat angles C4'-P-C4' energy: -103.188 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -141.298 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1734.571301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.571301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.971301 (E_RNA) where: Base-Base interactions energy: -990.830 where: short stacking energy: -393.441 Base-Backbone interact. energy: -1.590 local terms energy: -450.551736 where: bonds (distance) C4'-P energy: -79.376 bonds (distance) P-C4' energy: -79.331 flat angles C4'-P-C4' energy: -94.795 flat angles P-C4'-P energy: -63.266 tors. eta vs tors. theta energy: -133.784 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: 374 Temperature: 1.200000 Total energy: -1664.235748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.235748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.235748 (E_RNA) where: Base-Base interactions energy: -963.613 where: short stacking energy: -400.333 Base-Backbone interact. energy: -1.015 local terms energy: -402.607562 where: bonds (distance) C4'-P energy: -78.198 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -83.171 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -127.708 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: 374 Temperature: 1.250000 Total energy: -1664.427774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.427774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.827774 (E_RNA) where: Base-Base interactions energy: -959.247 where: short stacking energy: -385.159 Base-Backbone interact. energy: -0.135 local terms energy: -386.446071 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -70.578 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -133.497 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: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1572.491532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.491532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.291532 (E_RNA) where: Base-Base interactions energy: -890.634 where: short stacking energy: -359.856 Base-Backbone interact. energy: -1.854 local terms energy: -384.803338 where: bonds (distance) C4'-P energy: -62.777 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -89.409 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -114.061 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: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1335.341795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.341795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.341795 (E_RNA) where: Base-Base interactions energy: -725.198 where: short stacking energy: -279.999 Base-Backbone interact. energy: -2.559 local terms energy: -337.585268 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -80.801 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -80.473 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1992.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.589045 (E_RNA) where: Base-Base interactions energy: -1158.857 where: short stacking energy: -489.215 Base-Backbone interact. energy: -1.134 local terms energy: -503.597772 where: bonds (distance) C4'-P energy: -95.762 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -95.984 flat angles P-C4'-P energy: -63.558 tors. eta vs tors. theta energy: -161.717 Dist. restrs. and SS energy: -329.400 (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: 375 Temperature: 0.950000 Total energy: -1913.533645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.533645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.133645 (E_RNA) where: Base-Base interactions energy: -1082.811 where: short stacking energy: -426.554 Base-Backbone interact. energy: -2.328 local terms energy: -507.995392 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -105.189 flat angles P-C4'-P energy: -75.210 tors. eta vs tors. theta energy: -142.942 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: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1902.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.529488 (E_RNA) where: Base-Base interactions energy: -1105.003 where: short stacking energy: -474.329 Base-Backbone interact. energy: 0.307 local terms energy: -484.833151 where: bonds (distance) C4'-P energy: -76.195 bonds (distance) P-C4' energy: -79.474 flat angles C4'-P-C4' energy: -109.818 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -153.638 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1837.386470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.386470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.586470 (E_RNA) where: Base-Base interactions energy: -1081.192 where: short stacking energy: -441.599 Base-Backbone interact. energy: -1.110 local terms energy: -438.285011 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -78.010 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -141.406 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1808.768995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.768995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.568995 (E_RNA) where: Base-Base interactions energy: -1022.611 where: short stacking energy: -412.438 Base-Backbone interact. energy: -0.044 local terms energy: -472.914256 where: bonds (distance) C4'-P energy: -89.400 bonds (distance) P-C4' energy: -85.786 flat angles C4'-P-C4' energy: -101.301 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -146.614 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1751.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.729166 (E_RNA) where: Base-Base interactions energy: -1004.517 where: short stacking energy: -403.778 Base-Backbone interact. energy: 2.064 local terms energy: -432.275866 where: bonds (distance) C4'-P energy: -79.085 bonds (distance) P-C4' energy: -62.865 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -133.623 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1699.256080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.256080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.856080 (E_RNA) where: Base-Base interactions energy: -946.256 where: short stacking energy: -370.866 Base-Backbone interact. energy: 1.329 local terms energy: -424.928683 where: bonds (distance) C4'-P energy: -84.807 bonds (distance) P-C4' energy: -85.359 flat angles C4'-P-C4' energy: -81.924 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -129.153 Dist. restrs. and SS energy: -329.400 (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: 375 Temperature: 1.250000 Total energy: -1673.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.372006 (E_RNA) where: Base-Base interactions energy: -985.593 where: short stacking energy: -393.674 Base-Backbone interact. energy: -1.817 local terms energy: -394.962031 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -67.712 flat angles C4'-P-C4' energy: -83.335 flat angles P-C4'-P energy: -61.915 tors. eta vs tors. theta energy: -128.494 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1573.445569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.445569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.845569 (E_RNA) where: Base-Base interactions energy: -897.755 where: short stacking energy: -359.771 Base-Backbone interact. energy: -1.669 local terms energy: -382.422013 where: bonds (distance) C4'-P energy: -61.349 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -78.619 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -113.356 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1315.847027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.847027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.247027 (E_RNA) where: Base-Base interactions energy: -716.605 where: short stacking energy: -273.896 Base-Backbone interact. energy: -0.862 local terms energy: -324.780611 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -82.589 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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1964.845244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.845244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.845244 (E_RNA) where: Base-Base interactions energy: -1121.192 where: short stacking energy: -460.510 Base-Backbone interact. energy: -1.449 local terms energy: -518.204058 where: bonds (distance) C4'-P energy: -85.056 bonds (distance) P-C4' energy: -85.856 flat angles C4'-P-C4' energy: -109.469 flat angles P-C4'-P energy: -77.933 tors. eta vs tors. theta energy: -159.890 Dist. restrs. and SS energy: -324.000 (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: 376 Temperature: 0.950000 Total energy: -1973.839032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.839032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.239032 (E_RNA) where: Base-Base interactions energy: -1139.999 where: short stacking energy: -470.701 Base-Backbone interact. energy: -0.880 local terms energy: -514.360305 where: bonds (distance) C4'-P energy: -102.763 bonds (distance) P-C4' energy: -85.931 flat angles C4'-P-C4' energy: -105.335 flat angles P-C4'-P energy: -54.141 tors. eta vs tors. theta energy: -166.191 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: 376 Temperature: 1.000000 Total energy: -1883.152722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.152722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.952722 (E_RNA) where: Base-Base interactions energy: -1091.950 where: short stacking energy: -441.425 Base-Backbone interact. energy: 2.890 local terms energy: -471.893118 where: bonds (distance) C4'-P energy: -72.872 bonds (distance) P-C4' energy: -87.893 flat angles C4'-P-C4' energy: -95.460 flat angles P-C4'-P energy: -69.548 tors. eta vs tors. theta energy: -146.121 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: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1851.370800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.370800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.370800 (E_RNA) where: Base-Base interactions energy: -1072.745 where: short stacking energy: -452.775 Base-Backbone interact. energy: 1.487 local terms energy: -474.112955 where: bonds (distance) C4'-P energy: -91.487 bonds (distance) P-C4' energy: -82.689 flat angles C4'-P-C4' energy: -94.752 flat angles P-C4'-P energy: -59.644 tors. eta vs tors. theta energy: -145.541 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1838.106517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.106517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.106517 (E_RNA) where: Base-Base interactions energy: -1083.896 where: short stacking energy: -438.284 Base-Backbone interact. energy: 1.631 local terms energy: -449.841576 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -87.803 flat angles P-C4'-P energy: -70.536 tors. eta vs tors. theta energy: -142.675 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1735.137272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.137272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.937272 (E_RNA) where: Base-Base interactions energy: -982.632 where: short stacking energy: -389.247 Base-Backbone interact. energy: -0.261 local terms energy: -430.043787 where: bonds (distance) C4'-P energy: -72.574 bonds (distance) P-C4' energy: -84.677 flat angles C4'-P-C4' energy: -91.024 flat angles P-C4'-P energy: -45.482 tors. eta vs tors. theta energy: -136.286 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1686.022756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.022756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.822756 (E_RNA) where: Base-Base interactions energy: -988.200 where: short stacking energy: -392.155 Base-Backbone interact. energy: -1.109 local terms energy: -401.513797 where: bonds (distance) C4'-P energy: -59.639 bonds (distance) P-C4' energy: -78.916 flat angles C4'-P-C4' energy: -89.916 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -123.729 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1623.989456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.189456 (E_RNA) where: Base-Base interactions energy: -932.702 where: short stacking energy: -382.004 Base-Backbone interact. energy: -0.039 local terms energy: -374.448604 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -72.823 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -121.743 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1550.162505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.162505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.162505 (E_RNA) where: Base-Base interactions energy: -872.024 where: short stacking energy: -340.878 Base-Backbone interact. energy: 3.548 local terms energy: -384.686391 where: bonds (distance) C4'-P energy: -77.658 bonds (distance) P-C4' energy: -79.916 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -52.111 tors. eta vs tors. theta energy: -110.833 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1309.058532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.058532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.458532 (E_RNA) where: Base-Base interactions energy: -687.007 where: short stacking energy: -278.769 Base-Backbone interact. energy: 0.848 local terms energy: -358.299470 where: bonds (distance) C4'-P energy: -68.775 bonds (distance) P-C4' energy: -78.763 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -80.737 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: 377 Temperature: 0.900000 Total energy: -1977.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.668550 (E_RNA) where: Base-Base interactions energy: -1155.560 where: short stacking energy: -471.368 Base-Backbone interact. energy: 1.198 local terms energy: -508.307235 where: bonds (distance) C4'-P energy: -84.680 bonds (distance) P-C4' energy: -91.691 flat angles C4'-P-C4' energy: -103.315 flat angles P-C4'-P energy: -73.708 tors. eta vs tors. theta energy: -154.913 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: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1965.600335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.600335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.800335 (E_RNA) where: Base-Base interactions energy: -1147.585 where: short stacking energy: -472.784 Base-Backbone interact. energy: 0.309 local terms energy: -492.524972 where: bonds (distance) C4'-P energy: -88.305 bonds (distance) P-C4' energy: -77.858 flat angles C4'-P-C4' energy: -105.815 flat angles P-C4'-P energy: -63.279 tors. eta vs tors. theta energy: -157.269 Dist. restrs. and SS energy: -325.800 (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: 377 Temperature: 1.000000 Total energy: -1884.643085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.643085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.843085 (E_RNA) where: Base-Base interactions energy: -1079.809 where: short stacking energy: -431.277 Base-Backbone interact. energy: -1.456 local terms energy: -486.578874 where: bonds (distance) C4'-P energy: -75.556 bonds (distance) P-C4' energy: -98.202 flat angles C4'-P-C4' energy: -99.527 flat angles P-C4'-P energy: -58.998 tors. eta vs tors. theta energy: -154.296 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1868.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.285980 (E_RNA) where: Base-Base interactions energy: -1072.383 where: short stacking energy: -448.717 Base-Backbone interact. energy: -1.350 local terms energy: -465.553002 where: bonds (distance) C4'-P energy: -87.004 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -88.553 flat angles P-C4'-P energy: -64.210 tors. eta vs tors. theta energy: -147.455 Dist. restrs. and SS energy: -329.400 (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: 377 Temperature: 1.100000 Total energy: -1827.426252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.426252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.226252 (E_RNA) where: Base-Base interactions energy: -1033.692 where: short stacking energy: -418.114 Base-Backbone interact. energy: -1.169 local terms energy: -479.365479 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -92.172 flat angles C4'-P-C4' energy: -102.504 flat angles P-C4'-P energy: -67.946 tors. eta vs tors. theta energy: -144.680 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1720.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.858966 (E_RNA) where: Base-Base interactions energy: -982.018 where: short stacking energy: -403.692 Base-Backbone interact. energy: -1.149 local terms energy: -413.691733 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -94.150 flat angles P-C4'-P energy: -60.959 tors. eta vs tors. theta energy: -128.063 Dist. restrs. and SS energy: -324.000 (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: 377 Temperature: 1.200000 Total energy: -1724.617566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.617566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.417566 (E_RNA) where: Base-Base interactions energy: -994.469 where: short stacking energy: -385.895 Base-Backbone interact. energy: 1.291 local terms energy: -409.240058 where: bonds (distance) C4'-P energy: -63.850 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -83.958 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -132.078 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1601.859744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.859744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.459744 (E_RNA) where: Base-Base interactions energy: -908.021 where: short stacking energy: -361.395 Base-Backbone interact. energy: -0.238 local terms energy: -382.200682 where: bonds (distance) C4'-P energy: -74.333 bonds (distance) P-C4' energy: -68.960 flat angles C4'-P-C4' energy: -79.005 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -105.443 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1555.476193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.476193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.676193 (E_RNA) where: Base-Base interactions energy: -873.249 where: short stacking energy: -369.903 Base-Backbone interact. energy: -0.651 local terms energy: -391.776125 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -74.477 flat angles C4'-P-C4' energy: -74.068 flat angles P-C4'-P energy: -57.805 tors. eta vs tors. theta energy: -119.729 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1310.808056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.808056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.208056 (E_RNA) where: Base-Base interactions energy: -689.339 where: short stacking energy: -256.917 Base-Backbone interact. energy: 1.219 local terms energy: -340.088334 where: bonds (distance) C4'-P energy: -74.979 bonds (distance) P-C4' energy: -79.222 flat angles C4'-P-C4' energy: -72.272 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -76.229 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1974.198583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.198583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.598583 (E_RNA) where: Base-Base interactions energy: -1151.935 where: short stacking energy: -478.827 Base-Backbone interact. energy: -1.786 local terms energy: -501.877325 where: bonds (distance) C4'-P energy: -81.616 bonds (distance) P-C4' energy: -86.925 flat angles C4'-P-C4' energy: -109.949 flat angles P-C4'-P energy: -67.516 tors. eta vs tors. theta energy: -155.871 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1957.658734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.658734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.058734 (E_RNA) where: Base-Base interactions energy: -1135.740 where: short stacking energy: -491.367 Base-Backbone interact. energy: -0.769 local terms energy: -493.550291 where: bonds (distance) C4'-P energy: -76.420 bonds (distance) P-C4' energy: -86.193 flat angles C4'-P-C4' energy: -99.549 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -161.572 Dist. restrs. and SS energy: -327.600 (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: 378 Temperature: 1.000000 Total energy: -1875.083603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.083603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.083603 (E_RNA) where: Base-Base interactions energy: -1062.139 where: short stacking energy: -442.738 Base-Backbone interact. energy: 1.482 local terms energy: -490.427011 where: bonds (distance) C4'-P energy: -91.001 bonds (distance) P-C4' energy: -83.090 flat angles C4'-P-C4' energy: -96.933 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -145.305 Dist. restrs. and SS energy: -324.000 (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: 378 Temperature: 1.050000 Total energy: -1859.897696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.897696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.297696 (E_RNA) where: Base-Base interactions energy: -1088.839 where: short stacking energy: -429.919 Base-Backbone interact. energy: 0.583 local terms energy: -462.041294 where: bonds (distance) C4'-P energy: -76.490 bonds (distance) P-C4' energy: -80.177 flat angles C4'-P-C4' energy: -93.529 flat angles P-C4'-P energy: -69.635 tors. eta vs tors. theta energy: -142.211 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1799.267574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.267574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.667574 (E_RNA) where: Base-Base interactions energy: -1020.168 where: short stacking energy: -419.305 Base-Backbone interact. energy: -1.643 local terms energy: -458.856593 where: bonds (distance) C4'-P energy: -73.104 bonds (distance) P-C4' energy: -76.216 flat angles C4'-P-C4' energy: -106.581 flat angles P-C4'-P energy: -62.327 tors. eta vs tors. theta energy: -140.629 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1735.591889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.591889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.591889 (E_RNA) where: Base-Base interactions energy: -983.798 where: short stacking energy: -392.569 Base-Backbone interact. energy: 3.226 local terms energy: -449.019611 where: bonds (distance) C4'-P energy: -79.980 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -101.424 flat angles P-C4'-P energy: -57.544 tors. eta vs tors. theta energy: -135.982 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1712.996670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.996670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.996670 (E_RNA) where: Base-Base interactions energy: -974.338 where: short stacking energy: -387.965 Base-Backbone interact. energy: -0.935 local terms energy: -413.724062 where: bonds (distance) C4'-P energy: -72.027 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -85.968 flat angles P-C4'-P energy: -61.847 tors. eta vs tors. theta energy: -124.218 Dist. restrs. and SS energy: -324.000 (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: 378 Temperature: 1.250000 Total energy: -1614.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.937803 (E_RNA) where: Base-Base interactions energy: -938.233 where: short stacking energy: -351.506 Base-Backbone interact. energy: -0.947 local terms energy: -367.757403 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -86.916 flat angles C4'-P-C4' energy: -78.482 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -124.883 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1586.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.587265 (E_RNA) where: Base-Base interactions energy: -884.987 where: short stacking energy: -356.241 Base-Backbone interact. energy: -2.289 local terms energy: -386.311295 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -68.083 flat angles C4'-P-C4' energy: -87.872 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -120.701 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1349.151928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.151928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.751928 (E_RNA) where: Base-Base interactions energy: -742.913 where: short stacking energy: -312.164 Base-Backbone interact. energy: -2.048 local terms energy: -328.791375 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -68.756 flat angles C4'-P-C4' energy: -76.026 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -93.275 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1973.974567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.974567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.174567 (E_RNA) where: Base-Base interactions energy: -1132.981 where: short stacking energy: -475.964 Base-Backbone interact. energy: -1.948 local terms energy: -513.244806 where: bonds (distance) C4'-P energy: -83.799 bonds (distance) P-C4' energy: -85.381 flat angles C4'-P-C4' energy: -110.640 flat angles P-C4'-P energy: -74.869 tors. eta vs tors. theta energy: -158.556 Dist. restrs. and SS energy: -325.800 (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: 379 Temperature: 0.950000 Total energy: -1955.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.570832 (E_RNA) where: Base-Base interactions energy: -1128.792 where: short stacking energy: -490.550 Base-Backbone interact. energy: -0.247 local terms energy: -500.531830 where: bonds (distance) C4'-P energy: -81.665 bonds (distance) P-C4' energy: -90.293 flat angles C4'-P-C4' energy: -101.861 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -157.640 Dist. restrs. and SS energy: -325.800 (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: 379 Temperature: 1.000000 Total energy: -1861.898923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.898923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.698923 (E_RNA) where: Base-Base interactions energy: -1095.353 where: short stacking energy: -452.914 Base-Backbone interact. energy: -1.519 local terms energy: -451.826440 where: bonds (distance) C4'-P energy: -78.867 bonds (distance) P-C4' energy: -79.523 flat angles C4'-P-C4' energy: -85.522 flat angles P-C4'-P energy: -63.523 tors. eta vs tors. theta energy: -144.391 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1850.134916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.134916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.534916 (E_RNA) where: Base-Base interactions energy: -1076.251 where: short stacking energy: -443.972 Base-Backbone interact. energy: 1.758 local terms energy: -466.041784 where: bonds (distance) C4'-P energy: -76.703 bonds (distance) P-C4' energy: -85.807 flat angles C4'-P-C4' energy: -99.109 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -144.071 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1774.786431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.786431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.986431 (E_RNA) where: Base-Base interactions energy: -996.835 where: short stacking energy: -420.523 Base-Backbone interact. energy: -1.773 local terms energy: -459.377748 where: bonds (distance) C4'-P energy: -85.803 bonds (distance) P-C4' energy: -85.882 flat angles C4'-P-C4' energy: -80.962 flat angles P-C4'-P energy: -62.814 tors. eta vs tors. theta energy: -143.916 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1786.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.607992 (E_RNA) where: Base-Base interactions energy: -1002.969 where: short stacking energy: -414.799 Base-Backbone interact. energy: 1.299 local terms energy: -469.937429 where: bonds (distance) C4'-P energy: -76.149 bonds (distance) P-C4' energy: -85.872 flat angles C4'-P-C4' energy: -99.394 flat angles P-C4'-P energy: -65.421 tors. eta vs tors. theta energy: -143.102 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1699.762134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.762134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.162134 (E_RNA) where: Base-Base interactions energy: -988.999 where: short stacking energy: -394.579 Base-Backbone interact. energy: -1.824 local terms energy: -417.338518 where: bonds (distance) C4'-P energy: -83.129 bonds (distance) P-C4' energy: -69.525 flat angles C4'-P-C4' energy: -94.733 flat angles P-C4'-P energy: -56.921 tors. eta vs tors. theta energy: -113.031 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1666.945154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.945154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.145154 (E_RNA) where: Base-Base interactions energy: -949.111 where: short stacking energy: -387.843 Base-Backbone interact. energy: 0.248 local terms energy: -410.282379 where: bonds (distance) C4'-P energy: -81.325 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -82.057 flat angles P-C4'-P energy: -59.606 tors. eta vs tors. theta energy: -117.641 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1582.374080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.374080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.374080 (E_RNA) where: Base-Base interactions energy: -888.575 where: short stacking energy: -359.744 Base-Backbone interact. energy: -2.436 local terms energy: -367.363202 where: bonds (distance) C4'-P energy: -67.005 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -85.846 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -106.931 Dist. restrs. and SS energy: -324.000 (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: 379 Temperature: 1.350000 Total energy: -1391.336236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.336236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.336236 (E_RNA) where: Base-Base interactions energy: -743.250 where: short stacking energy: -290.957 Base-Backbone interact. energy: -1.192 local terms energy: -358.894552 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -76.358 flat angles C4'-P-C4' energy: -76.700 flat angles P-C4'-P energy: -58.137 tors. eta vs tors. theta energy: -86.954 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1973.233482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.233482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.233482 (E_RNA) where: Base-Base interactions energy: -1146.925 where: short stacking energy: -475.516 Base-Backbone interact. energy: -2.039 local terms energy: -509.269226 where: bonds (distance) C4'-P energy: -88.999 bonds (distance) P-C4' energy: -89.080 flat angles C4'-P-C4' energy: -104.874 flat angles P-C4'-P energy: -58.268 tors. eta vs tors. theta energy: -168.048 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1946.357070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.357070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.757070 (E_RNA) where: Base-Base interactions energy: -1118.221 where: short stacking energy: -453.861 Base-Backbone interact. energy: -2.134 local terms energy: -489.402412 where: bonds (distance) C4'-P energy: -98.368 bonds (distance) P-C4' energy: -75.479 flat angles C4'-P-C4' energy: -95.421 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -153.436 Dist. restrs. and SS energy: -336.600 (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: 380 Temperature: 1.000000 Total energy: -1858.603182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.603182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.603182 (E_RNA) where: Base-Base interactions energy: -1071.880 where: short stacking energy: -435.967 Base-Backbone interact. energy: -0.108 local terms energy: -471.615798 where: bonds (distance) C4'-P energy: -80.947 bonds (distance) P-C4' energy: -81.135 flat angles C4'-P-C4' energy: -100.976 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -141.451 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: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1848.058338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.058338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.058338 (E_RNA) where: Base-Base interactions energy: -1055.227 where: short stacking energy: -433.743 Base-Backbone interact. energy: -1.045 local terms energy: -476.786008 where: bonds (distance) C4'-P energy: -77.778 bonds (distance) P-C4' energy: -83.784 flat angles C4'-P-C4' energy: -102.975 flat angles P-C4'-P energy: -64.475 tors. eta vs tors. theta energy: -147.773 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1786.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.380516 (E_RNA) where: Base-Base interactions energy: -1010.938 where: short stacking energy: -414.741 Base-Backbone interact. energy: -0.945 local terms energy: -456.496626 where: bonds (distance) C4'-P energy: -80.203 bonds (distance) P-C4' energy: -76.727 flat angles C4'-P-C4' energy: -106.089 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -136.669 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1771.807973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.807973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.407973 (E_RNA) where: Base-Base interactions energy: -1008.723 where: short stacking energy: -404.293 Base-Backbone interact. energy: 2.504 local terms energy: -445.188802 where: bonds (distance) C4'-P energy: -88.304 bonds (distance) P-C4' energy: -82.688 flat angles C4'-P-C4' energy: -86.945 flat angles P-C4'-P energy: -58.497 tors. eta vs tors. theta energy: -128.755 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1678.182138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.182138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.782138 (E_RNA) where: Base-Base interactions energy: -975.954 where: short stacking energy: -372.790 Base-Backbone interact. energy: 5.031 local terms energy: -413.858833 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -83.570 flat angles C4'-P-C4' energy: -88.198 flat angles P-C4'-P energy: -56.725 tors. eta vs tors. theta energy: -122.675 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: 380 Temperature: 1.250000 Total energy: -1627.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.186989 (E_RNA) where: Base-Base interactions energy: -931.326 where: short stacking energy: -355.755 Base-Backbone interact. energy: 2.796 local terms energy: -385.657819 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -72.925 flat angles C4'-P-C4' energy: -71.527 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -115.887 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1609.247572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.247572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.647572 (E_RNA) where: Base-Base interactions energy: -883.921 where: short stacking energy: -349.887 Base-Backbone interact. energy: 1.787 local terms energy: -408.513239 where: bonds (distance) C4'-P energy: -76.208 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -87.019 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -125.293 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1334.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.949787 (E_RNA) where: Base-Base interactions energy: -709.677 where: short stacking energy: -277.554 Base-Backbone interact. energy: -0.252 local terms energy: -351.020432 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -89.662 flat angles P-C4'-P energy: -61.398 tors. eta vs tors. theta energy: -82.392 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1984.786690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.786690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.186690 (E_RNA) where: Base-Base interactions energy: -1141.279 where: short stacking energy: -488.925 Base-Backbone interact. energy: -0.929 local terms energy: -514.978759 where: bonds (distance) C4'-P energy: -89.218 bonds (distance) P-C4' energy: -89.081 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -71.797 tors. eta vs tors. theta energy: -158.644 Dist. restrs. and SS energy: -327.600 (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: 381 Temperature: 0.950000 Total energy: -1933.551874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.551874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.551874 (E_RNA) where: Base-Base interactions energy: -1120.855 where: short stacking energy: -466.724 Base-Backbone interact. energy: -0.301 local terms energy: -497.395644 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -93.131 flat angles C4'-P-C4' energy: -108.885 flat angles P-C4'-P energy: -72.612 tors. eta vs tors. theta energy: -152.415 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: 381 Temperature: 1.000000 Total energy: -1871.955101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.955101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.755101 (E_RNA) where: Base-Base interactions energy: -1085.396 where: short stacking energy: -456.527 Base-Backbone interact. energy: -0.988 local terms energy: -454.371730 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -87.654 flat angles C4'-P-C4' energy: -82.389 flat angles P-C4'-P energy: -69.978 tors. eta vs tors. theta energy: -142.048 Dist. restrs. and SS energy: -331.200 (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: 381 Temperature: 1.050000 Total energy: -1842.517931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.517931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.517931 (E_RNA) where: Base-Base interactions energy: -1063.131 where: short stacking energy: -428.452 Base-Backbone interact. energy: 0.269 local terms energy: -455.655841 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -88.190 flat angles C4'-P-C4' energy: -96.150 flat angles P-C4'-P energy: -61.422 tors. eta vs tors. theta energy: -135.230 Dist. restrs. and SS energy: -324.000 (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: 381 Temperature: 1.100000 Total energy: -1779.066143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.066143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.866143 (E_RNA) where: Base-Base interactions energy: -1014.143 where: short stacking energy: -413.570 Base-Backbone interact. energy: 0.118 local terms energy: -433.841914 where: bonds (distance) C4'-P energy: -70.304 bonds (distance) P-C4' energy: -77.250 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -66.774 tors. eta vs tors. theta energy: -141.177 Dist. restrs. and SS energy: -331.200 (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: 381 Temperature: 1.150000 Total energy: -1722.200167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.200167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.000167 (E_RNA) where: Base-Base interactions energy: -990.170 where: short stacking energy: -389.503 Base-Backbone interact. energy: 0.714 local terms energy: -419.544198 where: bonds (distance) C4'-P energy: -68.899 bonds (distance) P-C4' energy: -74.332 flat angles C4'-P-C4' energy: -77.083 flat angles P-C4'-P energy: -70.984 tors. eta vs tors. theta energy: -128.246 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1721.673610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.673610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.473610 (E_RNA) where: Base-Base interactions energy: -983.062 where: short stacking energy: -394.522 Base-Backbone interact. energy: 2.507 local terms energy: -418.919133 where: bonds (distance) C4'-P energy: -64.451 bonds (distance) P-C4' energy: -73.257 flat angles C4'-P-C4' energy: -85.705 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -136.227 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1678.043189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.043189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.243189 (E_RNA) where: Base-Base interactions energy: -951.046 where: short stacking energy: -359.998 Base-Backbone interact. energy: 0.308 local terms energy: -419.505539 where: bonds (distance) C4'-P energy: -77.456 bonds (distance) P-C4' energy: -72.003 flat angles C4'-P-C4' energy: -91.731 flat angles P-C4'-P energy: -56.514 tors. eta vs tors. theta energy: -121.802 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1604.928430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.928430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.328430 (E_RNA) where: Base-Base interactions energy: -887.247 where: short stacking energy: -365.498 Base-Backbone interact. energy: -1.797 local terms energy: -406.283858 where: bonds (distance) C4'-P energy: -76.731 bonds (distance) P-C4' energy: -82.096 flat angles C4'-P-C4' energy: -80.873 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -117.391 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1355.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.238836 (E_RNA) where: Base-Base interactions energy: -743.683 where: short stacking energy: -285.028 Base-Backbone interact. energy: -0.573 local terms energy: -338.982539 where: bonds (distance) C4'-P energy: -80.632 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -70.547 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -81.519 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: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1992.339543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.339543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.939543 (E_RNA) where: Base-Base interactions energy: -1148.907 where: short stacking energy: -466.376 Base-Backbone interact. energy: -2.568 local terms energy: -520.464326 where: bonds (distance) C4'-P energy: -88.442 bonds (distance) P-C4' energy: -92.634 flat angles C4'-P-C4' energy: -102.497 flat angles P-C4'-P energy: -76.637 tors. eta vs tors. theta energy: -160.254 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1932.741843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.741843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.941843 (E_RNA) where: Base-Base interactions energy: -1105.460 where: short stacking energy: -452.403 Base-Backbone interact. energy: -1.179 local terms energy: -500.302280 where: bonds (distance) C4'-P energy: -88.315 bonds (distance) P-C4' energy: -80.563 flat angles C4'-P-C4' energy: -110.708 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -150.277 Dist. restrs. and SS energy: -325.800 (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: 382 Temperature: 1.000000 Total energy: -1878.201581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.201581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.601581 (E_RNA) where: Base-Base interactions energy: -1098.357 where: short stacking energy: -455.286 Base-Backbone interact. energy: 2.231 local terms energy: -454.475434 where: bonds (distance) C4'-P energy: -79.800 bonds (distance) P-C4' energy: -78.074 flat angles C4'-P-C4' energy: -92.930 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -146.680 Dist. restrs. and SS energy: -327.600 (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: 382 Temperature: 1.050000 Total energy: -1836.615283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.615283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.215283 (E_RNA) where: Base-Base interactions energy: -1059.931 where: short stacking energy: -436.012 Base-Backbone interact. energy: -0.832 local terms energy: -473.452397 where: bonds (distance) C4'-P energy: -82.877 bonds (distance) P-C4' energy: -84.089 flat angles C4'-P-C4' energy: -93.933 flat angles P-C4'-P energy: -73.331 tors. eta vs tors. theta energy: -139.223 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1782.401245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.401245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.801245 (E_RNA) where: Base-Base interactions energy: -1009.638 where: short stacking energy: -440.746 Base-Backbone interact. energy: -1.398 local terms energy: -461.765203 where: bonds (distance) C4'-P energy: -73.814 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -91.737 flat angles P-C4'-P energy: -58.293 tors. eta vs tors. theta energy: -149.162 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1712.417700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.417700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.817700 (E_RNA) where: Base-Base interactions energy: -990.632 where: short stacking energy: -399.916 Base-Backbone interact. energy: -1.987 local terms energy: -410.199190 where: bonds (distance) C4'-P energy: -72.823 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -95.804 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -122.721 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: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1680.832438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.832438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.832438 (E_RNA) where: Base-Base interactions energy: -937.464 where: short stacking energy: -373.017 Base-Backbone interact. energy: -1.328 local terms energy: -427.041163 where: bonds (distance) C4'-P energy: -80.708 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -94.970 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -125.815 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: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1644.071512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.071512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.471512 (E_RNA) where: Base-Base interactions energy: -912.776 where: short stacking energy: -372.276 Base-Backbone interact. energy: 0.039 local terms energy: -421.734326 where: bonds (distance) C4'-P energy: -75.396 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -87.757 flat angles P-C4'-P energy: -62.492 tors. eta vs tors. theta energy: -129.593 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1606.601350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.601350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.601350 (E_RNA) where: Base-Base interactions energy: -908.810 where: short stacking energy: -363.296 Base-Backbone interact. energy: -1.407 local terms energy: -390.384915 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -77.923 flat angles C4'-P-C4' energy: -87.094 flat angles P-C4'-P energy: -58.280 tors. eta vs tors. theta energy: -122.632 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1358.993457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.993457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.193457 (E_RNA) where: Base-Base interactions energy: -772.870 where: short stacking energy: -305.021 Base-Backbone interact. energy: -1.178 local terms energy: -304.145399 where: bonds (distance) C4'-P energy: -64.310 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -63.839 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -74.323 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: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2002.833113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.833113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.233113 (E_RNA) where: Base-Base interactions energy: -1172.106 where: short stacking energy: -491.372 Base-Backbone interact. energy: -1.219 local terms energy: -510.907884 where: bonds (distance) C4'-P energy: -82.084 bonds (distance) P-C4' energy: -93.909 flat angles C4'-P-C4' energy: -103.118 flat angles P-C4'-P energy: -65.198 tors. eta vs tors. theta energy: -166.599 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1951.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.740091 (E_RNA) where: Base-Base interactions energy: -1129.358 where: short stacking energy: -461.736 Base-Backbone interact. energy: -0.358 local terms energy: -492.024887 where: bonds (distance) C4'-P energy: -79.450 bonds (distance) P-C4' energy: -93.307 flat angles C4'-P-C4' energy: -97.722 flat angles P-C4'-P energy: -65.381 tors. eta vs tors. theta energy: -156.165 Dist. restrs. and SS energy: -329.400 (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: 383 Temperature: 1.000000 Total energy: -1879.001097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.001097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.201097 (E_RNA) where: Base-Base interactions energy: -1073.717 where: short stacking energy: -437.930 Base-Backbone interact. energy: -1.877 local terms energy: -477.606915 where: bonds (distance) C4'-P energy: -77.226 bonds (distance) P-C4' energy: -89.273 flat angles C4'-P-C4' energy: -97.217 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: -325.800 (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: 383 Temperature: 1.050000 Total energy: -1849.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.988189 (E_RNA) where: Base-Base interactions energy: -1082.361 where: short stacking energy: -442.971 Base-Backbone interact. energy: -2.142 local terms energy: -453.485705 where: bonds (distance) C4'-P energy: -70.954 bonds (distance) P-C4' energy: -77.268 flat angles C4'-P-C4' energy: -92.535 flat angles P-C4'-P energy: -63.260 tors. eta vs tors. theta energy: -149.470 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: 383 Temperature: 1.100000 Total energy: -1778.262770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.262770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.662770 (E_RNA) where: Base-Base interactions energy: -1051.190 where: short stacking energy: -411.334 Base-Backbone interact. energy: -0.949 local terms energy: -416.523748 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -131.429 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: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1741.043052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.043052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.843052 (E_RNA) where: Base-Base interactions energy: -969.867 where: short stacking energy: -384.623 Base-Backbone interact. energy: -2.088 local terms energy: -446.888071 where: bonds (distance) C4'-P energy: -74.318 bonds (distance) P-C4' energy: -77.397 flat angles C4'-P-C4' energy: -95.717 flat angles P-C4'-P energy: -68.623 tors. eta vs tors. theta energy: -130.834 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1713.164324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.964324 (E_RNA) where: Base-Base interactions energy: -974.225 where: short stacking energy: -399.775 Base-Backbone interact. energy: -2.419 local terms energy: -423.320376 where: bonds (distance) C4'-P energy: -66.072 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -94.123 flat angles P-C4'-P energy: -68.355 tors. eta vs tors. theta energy: -141.052 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1687.792885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.792885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.192885 (E_RNA) where: Base-Base interactions energy: -953.763 where: short stacking energy: -380.544 Base-Backbone interact. energy: 0.131 local terms energy: -406.561720 where: bonds (distance) C4'-P energy: -68.694 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -93.254 flat angles P-C4'-P energy: -56.940 tors. eta vs tors. theta energy: -132.436 Dist. restrs. and SS energy: -327.600 (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: 383 Temperature: 1.300000 Total energy: -1611.177045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.177045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.777045 (E_RNA) where: Base-Base interactions energy: -896.962 where: short stacking energy: -353.446 Base-Backbone interact. energy: -1.823 local terms energy: -391.991985 where: bonds (distance) C4'-P energy: -79.951 bonds (distance) P-C4' energy: -74.503 flat angles C4'-P-C4' energy: -80.349 flat angles P-C4'-P energy: -36.815 tors. eta vs tors. theta energy: -120.373 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: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1341.439783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.439783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.039783 (E_RNA) where: Base-Base interactions energy: -746.641 where: short stacking energy: -303.893 Base-Backbone interact. energy: 0.095 local terms energy: -310.494031 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -68.484 flat angles C4'-P-C4' energy: -68.903 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -85.425 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1983.409372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.409372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.009372 (E_RNA) where: Base-Base interactions energy: -1134.659 where: short stacking energy: -480.010 Base-Backbone interact. energy: -0.550 local terms energy: -509.800025 where: bonds (distance) C4'-P energy: -100.352 bonds (distance) P-C4' energy: -82.370 flat angles C4'-P-C4' energy: -95.996 flat angles P-C4'-P energy: -71.191 tors. eta vs tors. theta energy: -159.891 Dist. restrs. and SS energy: -338.400 (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: 384 Temperature: 0.950000 Total energy: -1948.570670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.570670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.570670 (E_RNA) where: Base-Base interactions energy: -1134.511 where: short stacking energy: -470.930 Base-Backbone interact. energy: -2.433 local terms energy: -496.626398 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -79.925 flat angles C4'-P-C4' energy: -109.766 flat angles P-C4'-P energy: -73.343 tors. eta vs tors. theta energy: -150.675 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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1901.063325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.063325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.463325 (E_RNA) where: Base-Base interactions energy: -1074.924 where: short stacking energy: -445.844 Base-Backbone interact. energy: -2.037 local terms energy: -505.503035 where: bonds (distance) C4'-P energy: -99.574 bonds (distance) P-C4' energy: -85.733 flat angles C4'-P-C4' energy: -99.736 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -153.516 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1832.056728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.056728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.256728 (E_RNA) where: Base-Base interactions energy: -1060.376 where: short stacking energy: -422.552 Base-Backbone interact. energy: -0.656 local terms energy: -454.224302 where: bonds (distance) C4'-P energy: -85.739 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -94.686 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -141.367 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1804.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.718444 (E_RNA) where: Base-Base interactions energy: -1023.295 where: short stacking energy: -415.917 Base-Backbone interact. energy: 1.060 local terms energy: -465.484029 where: bonds (distance) C4'-P energy: -85.119 bonds (distance) P-C4' energy: -91.950 flat angles C4'-P-C4' energy: -84.344 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -136.322 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1725.120245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.120245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.720245 (E_RNA) where: Base-Base interactions energy: -983.571 where: short stacking energy: -393.380 Base-Backbone interact. energy: -1.602 local terms energy: -419.546906 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -82.748 flat angles C4'-P-C4' energy: -95.608 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -131.718 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1695.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.316723 (E_RNA) where: Base-Base interactions energy: -951.591 where: short stacking energy: -367.897 Base-Backbone interact. energy: -0.087 local terms energy: -432.638828 where: bonds (distance) C4'-P energy: -67.070 bonds (distance) P-C4' energy: -81.094 flat angles C4'-P-C4' energy: -99.486 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -119.980 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1656.139068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.139068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.739068 (E_RNA) where: Base-Base interactions energy: -931.047 where: short stacking energy: -364.447 Base-Backbone interact. energy: 0.678 local terms energy: -405.369765 where: bonds (distance) C4'-P energy: -61.553 bonds (distance) P-C4' energy: -76.755 flat angles C4'-P-C4' energy: -90.895 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -122.166 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1610.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.780486 (E_RNA) where: Base-Base interactions energy: -914.583 where: short stacking energy: -376.473 Base-Backbone interact. energy: 1.157 local terms energy: -400.354922 where: bonds (distance) C4'-P energy: -59.898 bonds (distance) P-C4' energy: -74.855 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -62.373 tors. eta vs tors. theta energy: -120.295 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1356.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.969596 (E_RNA) where: Base-Base interactions energy: -718.947 where: short stacking energy: -280.500 Base-Backbone interact. energy: -0.051 local terms energy: -349.972096 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -81.428 flat angles C4'-P-C4' energy: -71.912 flat angles P-C4'-P energy: -60.742 tors. eta vs tors. theta energy: -73.197 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1981.033511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.033511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.033511 (E_RNA) where: Base-Base interactions energy: -1141.962 where: short stacking energy: -482.192 Base-Backbone interact. energy: -0.510 local terms energy: -505.561333 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -92.791 flat angles C4'-P-C4' energy: -99.099 flat angles P-C4'-P energy: -64.906 tors. eta vs tors. theta energy: -162.403 Dist. restrs. and SS energy: -333.000 (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: 385 Temperature: 0.950000 Total energy: -1955.117008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.117008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.717008 (E_RNA) where: Base-Base interactions energy: -1127.592 where: short stacking energy: -466.722 Base-Backbone interact. energy: -0.145 local terms energy: -497.980607 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -72.030 tors. eta vs tors. theta energy: -147.689 Dist. restrs. and SS energy: -329.400 (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: 385 Temperature: 1.000000 Total energy: -1918.272423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.272423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.872423 (E_RNA) where: Base-Base interactions energy: -1099.680 where: short stacking energy: -449.710 Base-Backbone interact. energy: -1.350 local terms energy: -496.842206 where: bonds (distance) C4'-P energy: -77.750 bonds (distance) P-C4' energy: -89.999 flat angles C4'-P-C4' energy: -99.148 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -155.050 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1830.089599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.089599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.689599 (E_RNA) where: Base-Base interactions energy: -1051.919 where: short stacking energy: -423.109 Base-Backbone interact. energy: 2.078 local terms energy: -450.848793 where: bonds (distance) C4'-P energy: -70.306 bonds (distance) P-C4' energy: -76.302 flat angles C4'-P-C4' energy: -99.843 flat angles P-C4'-P energy: -60.735 tors. eta vs tors. theta energy: -143.663 Dist. restrs. and SS energy: -329.400 (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: 385 Temperature: 1.100000 Total energy: -1787.823611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.823611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.023611 (E_RNA) where: Base-Base interactions energy: -1038.683 where: short stacking energy: -422.977 Base-Backbone interact. energy: 0.173 local terms energy: -423.513733 where: bonds (distance) C4'-P energy: -76.839 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -80.088 flat angles P-C4'-P energy: -54.167 tors. eta vs tors. theta energy: -134.349 Dist. restrs. and SS energy: -325.800 (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: 385 Temperature: 1.150000 Total energy: -1751.875561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.875561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.075561 (E_RNA) where: Base-Base interactions energy: -992.696 where: short stacking energy: -422.157 Base-Backbone interact. energy: -1.129 local terms energy: -450.250608 where: bonds (distance) C4'-P energy: -80.682 bonds (distance) P-C4' energy: -86.299 flat angles C4'-P-C4' energy: -92.341 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -140.198 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1660.672123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.672123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.472123 (E_RNA) where: Base-Base interactions energy: -945.635 where: short stacking energy: -375.908 Base-Backbone interact. energy: -4.108 local terms energy: -406.728528 where: bonds (distance) C4'-P energy: -74.231 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -98.511 flat angles P-C4'-P energy: -59.674 tors. eta vs tors. theta energy: -121.013 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: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1724.369591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.369591 (E_RNA) where: Base-Base interactions energy: -987.240 where: short stacking energy: -391.797 Base-Backbone interact. energy: -1.691 local terms energy: -420.438472 where: bonds (distance) C4'-P energy: -62.838 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -88.933 flat angles P-C4'-P energy: -56.681 tors. eta vs tors. theta energy: -140.753 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1606.731249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.731249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.731249 (E_RNA) where: Base-Base interactions energy: -902.277 where: short stacking energy: -363.043 Base-Backbone interact. energy: 3.776 local terms energy: -393.229974 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -132.238 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1350.138855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.138855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.338855 (E_RNA) where: Base-Base interactions energy: -733.246 where: short stacking energy: -305.308 Base-Backbone interact. energy: -0.710 local terms energy: -353.382378 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -77.675 flat angles C4'-P-C4' energy: -91.214 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -81.613 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: 386 Temperature: 0.900000 Total energy: -1968.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.330365 (E_RNA) where: Base-Base interactions energy: -1154.487 where: short stacking energy: -470.774 Base-Backbone interact. energy: -1.931 local terms energy: -500.912666 where: bonds (distance) C4'-P energy: -91.074 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -107.051 flat angles P-C4'-P energy: -73.440 tors. eta vs tors. theta energy: -156.367 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: 386 Temperature: 0.950000 Total energy: -1945.854241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.854241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.054241 (E_RNA) where: Base-Base interactions energy: -1125.589 where: short stacking energy: -464.680 Base-Backbone interact. energy: -0.706 local terms energy: -502.758934 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -84.030 flat angles C4'-P-C4' energy: -93.253 flat angles P-C4'-P energy: -73.485 tors. eta vs tors. theta energy: -160.620 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1908.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.367626 (E_RNA) where: Base-Base interactions energy: -1089.898 where: short stacking energy: -440.641 Base-Backbone interact. energy: -2.781 local terms energy: -489.688698 where: bonds (distance) C4'-P energy: -84.606 bonds (distance) P-C4' energy: -86.571 flat angles C4'-P-C4' energy: -105.801 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -146.902 Dist. restrs. and SS energy: -325.800 (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: 386 Temperature: 1.050000 Total energy: -1849.899415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.899415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.699415 (E_RNA) where: Base-Base interactions energy: -1071.756 where: short stacking energy: -439.516 Base-Backbone interact. energy: -0.506 local terms energy: -473.437374 where: bonds (distance) C4'-P energy: -90.586 bonds (distance) P-C4' energy: -73.117 flat angles C4'-P-C4' energy: -92.498 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -151.031 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1811.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.103101 (E_RNA) where: Base-Base interactions energy: -1037.162 where: short stacking energy: -418.717 Base-Backbone interact. energy: 0.160 local terms energy: -474.101415 where: bonds (distance) C4'-P energy: -83.587 bonds (distance) P-C4' energy: -87.399 flat angles C4'-P-C4' energy: -105.685 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -135.969 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: 386 Temperature: 1.150000 Total energy: -1765.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.271981 (E_RNA) where: Base-Base interactions energy: -1001.171 where: short stacking energy: -394.681 Base-Backbone interact. energy: 0.764 local terms energy: -449.865155 where: bonds (distance) C4'-P energy: -89.954 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -90.861 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -145.443 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1665.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.782836 (E_RNA) where: Base-Base interactions energy: -963.253 where: short stacking energy: -374.859 Base-Backbone interact. energy: 1.822 local terms energy: -405.351190 where: bonds (distance) C4'-P energy: -70.893 bonds (distance) P-C4' energy: -83.173 flat angles C4'-P-C4' energy: -91.107 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -117.413 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1614.651484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.651484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.051484 (E_RNA) where: Base-Base interactions energy: -903.918 where: short stacking energy: -348.157 Base-Backbone interact. energy: -0.870 local terms energy: -391.263672 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -90.188 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -106.806 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1655.486828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.486828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.486828 (E_RNA) where: Base-Base interactions energy: -929.388 where: short stacking energy: -389.186 Base-Backbone interact. energy: 1.263 local terms energy: -403.361519 where: bonds (distance) C4'-P energy: -75.084 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -88.210 flat angles P-C4'-P energy: -45.122 tors. eta vs tors. theta energy: -130.187 Dist. restrs. and SS energy: -324.000 (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: 386 Temperature: 1.350000 Total energy: -1396.483746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.483746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.083746 (E_RNA) where: Base-Base interactions energy: -745.079 where: short stacking energy: -288.084 Base-Backbone interact. energy: -3.033 local terms energy: -354.971527 where: bonds (distance) C4'-P energy: -81.702 bonds (distance) P-C4' energy: -65.071 flat angles C4'-P-C4' energy: -71.176 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -85.556 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: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1968.811660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.811660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.811660 (E_RNA) where: Base-Base interactions energy: -1127.275 where: short stacking energy: -475.579 Base-Backbone interact. energy: -2.151 local terms energy: -515.386416 where: bonds (distance) C4'-P energy: -86.084 bonds (distance) P-C4' energy: -97.627 flat angles C4'-P-C4' energy: -106.695 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -154.792 Dist. restrs. and SS energy: -324.000 (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: 387 Temperature: 0.950000 Total energy: -1937.955805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.955805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.955805 (E_RNA) where: Base-Base interactions energy: -1122.812 where: short stacking energy: -464.975 Base-Backbone interact. energy: -0.650 local terms energy: -499.493336 where: bonds (distance) C4'-P energy: -79.119 bonds (distance) P-C4' energy: -97.148 flat angles C4'-P-C4' energy: -99.732 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -152.722 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1943.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.829068 (E_RNA) where: Base-Base interactions energy: -1117.326 where: short stacking energy: -468.131 Base-Backbone interact. energy: -1.293 local terms energy: -506.210788 where: bonds (distance) C4'-P energy: -87.821 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -101.485 flat angles P-C4'-P energy: -70.528 tors. eta vs tors. theta energy: -162.220 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: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1834.014180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.014180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.014180 (E_RNA) where: Base-Base interactions energy: -1045.279 where: short stacking energy: -431.492 Base-Backbone interact. energy: -0.044 local terms energy: -464.690916 where: bonds (distance) C4'-P energy: -80.367 bonds (distance) P-C4' energy: -71.654 flat angles C4'-P-C4' energy: -101.146 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -152.940 Dist. restrs. and SS energy: -324.000 (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: 387 Temperature: 1.100000 Total energy: -1781.039446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.039446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.439446 (E_RNA) where: Base-Base interactions energy: -1019.049 where: short stacking energy: -403.759 Base-Backbone interact. energy: -4.515 local terms energy: -438.875839 where: bonds (distance) C4'-P energy: -77.257 bonds (distance) P-C4' energy: -76.529 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -134.175 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1783.743229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.743229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.143229 (E_RNA) where: Base-Base interactions energy: -1021.572 where: short stacking energy: -402.817 Base-Backbone interact. energy: -0.027 local terms energy: -443.543458 where: bonds (distance) C4'-P energy: -84.722 bonds (distance) P-C4' energy: -72.390 flat angles C4'-P-C4' energy: -89.627 flat angles P-C4'-P energy: -58.889 tors. eta vs tors. theta energy: -137.915 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1676.326470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.326470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.526470 (E_RNA) where: Base-Base interactions energy: -941.139 where: short stacking energy: -374.654 Base-Backbone interact. energy: -2.868 local terms energy: -424.519179 where: bonds (distance) C4'-P energy: -70.688 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -50.308 tors. eta vs tors. theta energy: -132.053 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1627.629729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.629729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.829729 (E_RNA) where: Base-Base interactions energy: -908.383 where: short stacking energy: -366.773 Base-Backbone interact. energy: 5.431 local terms energy: -416.877781 where: bonds (distance) C4'-P energy: -75.597 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -58.695 tors. eta vs tors. theta energy: -128.256 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1555.715116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.715116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.915116 (E_RNA) where: Base-Base interactions energy: -892.054 where: short stacking energy: -341.134 Base-Backbone interact. energy: 0.459 local terms energy: -365.320216 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -72.693 flat angles C4'-P-C4' energy: -79.781 flat angles P-C4'-P energy: -43.259 tors. eta vs tors. theta energy: -108.115 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1376.831787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.831787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.231787 (E_RNA) where: Base-Base interactions energy: -773.471 where: short stacking energy: -298.141 Base-Backbone interact. energy: 0.145 local terms energy: -329.905891 where: bonds (distance) C4'-P energy: -67.453 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -85.397 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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1984.718071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.718071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.718071 (E_RNA) where: Base-Base interactions energy: -1161.626 where: short stacking energy: -486.117 Base-Backbone interact. energy: -1.375 local terms energy: -506.717027 where: bonds (distance) C4'-P energy: -85.871 bonds (distance) P-C4' energy: -86.272 flat angles C4'-P-C4' energy: -108.950 flat angles P-C4'-P energy: -75.152 tors. eta vs tors. theta energy: -150.471 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: 388 Temperature: 0.950000 Total energy: -1937.179982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.179982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.979982 (E_RNA) where: Base-Base interactions energy: -1124.728 where: short stacking energy: -466.408 Base-Backbone interact. energy: 1.533 local terms energy: -491.784430 where: bonds (distance) C4'-P energy: -84.550 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -103.093 flat angles P-C4'-P energy: -77.594 tors. eta vs tors. theta energy: -143.920 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1921.093729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.093729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.493729 (E_RNA) where: Base-Base interactions energy: -1106.161 where: short stacking energy: -472.797 Base-Backbone interact. energy: -1.658 local terms energy: -485.674029 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -101.626 flat angles P-C4'-P energy: -67.989 tors. eta vs tors. theta energy: -159.182 Dist. restrs. and SS energy: -327.600 (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: 388 Temperature: 1.050000 Total energy: -1873.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.631006 (E_RNA) where: Base-Base interactions energy: -1081.173 where: short stacking energy: -458.061 Base-Backbone interact. energy: -0.680 local terms energy: -460.777475 where: bonds (distance) C4'-P energy: -82.468 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -89.744 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -148.462 Dist. restrs. and SS energy: -331.200 (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: 388 Temperature: 1.100000 Total energy: -1784.298501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.298501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.698501 (E_RNA) where: Base-Base interactions energy: -1037.054 where: short stacking energy: -423.971 Base-Backbone interact. energy: -0.480 local terms energy: -437.164370 where: bonds (distance) C4'-P energy: -67.380 bonds (distance) P-C4' energy: -69.081 flat angles C4'-P-C4' energy: -98.386 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -137.507 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: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1748.362228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.362228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.962228 (E_RNA) where: Base-Base interactions energy: -994.849 where: short stacking energy: -392.504 Base-Backbone interact. energy: -1.826 local terms energy: -431.287244 where: bonds (distance) C4'-P energy: -74.625 bonds (distance) P-C4' energy: -83.847 flat angles C4'-P-C4' energy: -84.661 flat angles P-C4'-P energy: -59.226 tors. eta vs tors. theta energy: -128.929 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: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1663.958161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.958161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.958161 (E_RNA) where: Base-Base interactions energy: -930.483 where: short stacking energy: -375.968 Base-Backbone interact. energy: 3.384 local terms energy: -421.859177 where: bonds (distance) C4'-P energy: -76.738 bonds (distance) P-C4' energy: -77.681 flat angles C4'-P-C4' energy: -78.292 flat angles P-C4'-P energy: -60.174 tors. eta vs tors. theta energy: -128.974 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1674.101299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.101299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.101299 (E_RNA) where: Base-Base interactions energy: -923.918 where: short stacking energy: -387.228 Base-Backbone interact. energy: -1.805 local terms energy: -433.378743 where: bonds (distance) C4'-P energy: -70.399 bonds (distance) P-C4' energy: -77.681 flat angles C4'-P-C4' energy: -83.186 flat angles P-C4'-P energy: -69.497 tors. eta vs tors. theta energy: -132.615 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: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1605.596515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.596515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.796515 (E_RNA) where: Base-Base interactions energy: -909.165 where: short stacking energy: -365.081 Base-Backbone interact. energy: 2.091 local terms energy: -399.722722 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -90.653 flat angles P-C4'-P energy: -65.825 tors. eta vs tors. theta energy: -116.020 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1414.875970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.875970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.075970 (E_RNA) where: Base-Base interactions energy: -771.231 where: short stacking energy: -308.487 Base-Backbone interact. energy: -2.383 local terms energy: -342.461733 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -83.752 flat angles P-C4'-P energy: -57.512 tors. eta vs tors. theta energy: -80.720 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1999.234311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.234311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.234311 (E_RNA) where: Base-Base interactions energy: -1170.102 where: short stacking energy: -459.635 Base-Backbone interact. energy: -0.132 local terms energy: -514.000098 where: bonds (distance) C4'-P energy: -89.078 bonds (distance) P-C4' energy: -96.354 flat angles C4'-P-C4' energy: -104.634 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -149.330 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1971.323617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.323617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.323617 (E_RNA) where: Base-Base interactions energy: -1123.884 where: short stacking energy: -492.380 Base-Backbone interact. energy: -0.514 local terms energy: -513.926420 where: bonds (distance) C4'-P energy: -78.593 bonds (distance) P-C4' energy: -92.875 flat angles C4'-P-C4' energy: -102.258 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -166.047 Dist. restrs. and SS energy: -333.000 (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: 389 Temperature: 1.000000 Total energy: -1910.371131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.371131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.771131 (E_RNA) where: Base-Base interactions energy: -1108.008 where: short stacking energy: -448.721 Base-Backbone interact. energy: -2.032 local terms energy: -472.731664 where: bonds (distance) C4'-P energy: -81.449 bonds (distance) P-C4' energy: -74.262 flat angles C4'-P-C4' energy: -103.082 flat angles P-C4'-P energy: -60.781 tors. eta vs tors. theta energy: -153.159 Dist. restrs. and SS energy: -327.600 (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: 389 Temperature: 1.050000 Total energy: -1868.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.341175 (E_RNA) where: Base-Base interactions energy: -1072.017 where: short stacking energy: -449.588 Base-Backbone interact. energy: -1.635 local terms energy: -474.689095 where: bonds (distance) C4'-P energy: -85.469 bonds (distance) P-C4' energy: -74.494 flat angles C4'-P-C4' energy: -100.349 flat angles P-C4'-P energy: -65.597 tors. eta vs tors. theta energy: -148.780 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1769.016017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.016017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.616017 (E_RNA) where: Base-Base interactions energy: -1012.914 where: short stacking energy: -413.144 Base-Backbone interact. energy: -2.239 local terms energy: -451.462392 where: bonds (distance) C4'-P energy: -78.253 bonds (distance) P-C4' energy: -70.476 flat angles C4'-P-C4' energy: -108.166 flat angles P-C4'-P energy: -57.659 tors. eta vs tors. theta energy: -136.908 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1764.131659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.131659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.731659 (E_RNA) where: Base-Base interactions energy: -1022.588 where: short stacking energy: -436.185 Base-Backbone interact. energy: 1.830 local terms energy: -440.973170 where: bonds (distance) C4'-P energy: -70.720 bonds (distance) P-C4' energy: -83.357 flat angles C4'-P-C4' energy: -86.637 flat angles P-C4'-P energy: -59.615 tors. eta vs tors. theta energy: -140.644 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: 389 Temperature: 1.200000 Total energy: -1669.623469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.623469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.223469 (E_RNA) where: Base-Base interactions energy: -958.133 where: short stacking energy: -396.438 Base-Backbone interact. energy: -0.507 local terms energy: -408.583658 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -89.117 flat angles P-C4'-P energy: -59.202 tors. eta vs tors. theta energy: -128.627 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1639.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.683664 (E_RNA) where: Base-Base interactions energy: -946.596 where: short stacking energy: -364.476 Base-Backbone interact. energy: -1.545 local terms energy: -390.542224 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -64.633 flat angles C4'-P-C4' energy: -83.313 flat angles P-C4'-P energy: -53.491 tors. eta vs tors. theta energy: -126.782 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1591.149566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.149566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.149566 (E_RNA) where: Base-Base interactions energy: -873.977 where: short stacking energy: -357.702 Base-Backbone interact. energy: -0.754 local terms energy: -392.418856 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -78.527 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -58.275 tors. eta vs tors. theta energy: -126.269 Dist. restrs. and SS energy: -324.000 (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: 389 Temperature: 1.350000 Total energy: -1380.885950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.885950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.485950 (E_RNA) where: Base-Base interactions energy: -732.580 where: short stacking energy: -277.424 Base-Backbone interact. energy: -0.821 local terms energy: -354.084640 where: bonds (distance) C4'-P energy: -75.073 bonds (distance) P-C4' energy: -82.132 flat angles C4'-P-C4' energy: -76.049 flat angles P-C4'-P energy: -41.146 tors. eta vs tors. theta energy: -79.685 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1979.537163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.537163 (E_RNA) where: Base-Base interactions energy: -1133.935 where: short stacking energy: -472.884 Base-Backbone interact. energy: -2.796 local terms energy: -500.805578 where: bonds (distance) C4'-P energy: -82.529 bonds (distance) P-C4' energy: -85.443 flat angles C4'-P-C4' energy: -104.346 flat angles P-C4'-P energy: -71.972 tors. eta vs tors. theta energy: -156.515 Dist. restrs. and SS energy: -342.000 (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: 390 Temperature: 0.950000 Total energy: -1963.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.922455 (E_RNA) where: Base-Base interactions energy: -1137.636 where: short stacking energy: -483.858 Base-Backbone interact. energy: 0.031 local terms energy: -507.317379 where: bonds (distance) C4'-P energy: -85.402 bonds (distance) P-C4' energy: -82.986 flat angles C4'-P-C4' energy: -103.931 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -158.447 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: 390 Temperature: 1.000000 Total energy: -1919.026184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.026184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.226184 (E_RNA) where: Base-Base interactions energy: -1081.416 where: short stacking energy: -475.733 Base-Backbone interact. energy: -0.581 local terms energy: -502.229495 where: bonds (distance) C4'-P energy: -80.225 bonds (distance) P-C4' energy: -100.570 flat angles C4'-P-C4' energy: -104.768 flat angles P-C4'-P energy: -64.019 tors. eta vs tors. theta energy: -152.647 Dist. restrs. and SS energy: -334.800 (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: 390 Temperature: 1.050000 Total energy: -1885.183310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.183310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.383310 (E_RNA) where: Base-Base interactions energy: -1089.516 where: short stacking energy: -444.968 Base-Backbone interact. energy: -2.763 local terms energy: -476.104400 where: bonds (distance) C4'-P energy: -84.395 bonds (distance) P-C4' energy: -83.738 flat angles C4'-P-C4' energy: -93.741 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -149.785 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1779.199071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.199071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.599071 (E_RNA) where: Base-Base interactions energy: -1043.376 where: short stacking energy: -421.246 Base-Backbone interact. energy: -1.110 local terms energy: -425.112873 where: bonds (distance) C4'-P energy: -77.408 bonds (distance) P-C4' energy: -64.877 flat angles C4'-P-C4' energy: -89.859 flat angles P-C4'-P energy: -54.940 tors. eta vs tors. theta energy: -138.028 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1767.791222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.791222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.791222 (E_RNA) where: Base-Base interactions energy: -1031.827 where: short stacking energy: -412.041 Base-Backbone interact. energy: -1.438 local terms energy: -428.525964 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -79.895 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -134.824 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1707.201721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.201721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.201721 (E_RNA) where: Base-Base interactions energy: -959.454 where: short stacking energy: -389.521 Base-Backbone interact. energy: -0.728 local terms energy: -432.020373 where: bonds (distance) C4'-P energy: -73.309 bonds (distance) P-C4' energy: -80.076 flat angles C4'-P-C4' energy: -93.156 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -125.579 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1686.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.793043 (E_RNA) where: Base-Base interactions energy: -956.461 where: short stacking energy: -381.539 Base-Backbone interact. energy: 1.449 local terms energy: -432.780695 where: bonds (distance) C4'-P energy: -80.395 bonds (distance) P-C4' energy: -83.112 flat angles C4'-P-C4' energy: -80.744 flat angles P-C4'-P energy: -64.356 tors. eta vs tors. theta energy: -124.173 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1616.112010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.112010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.712010 (E_RNA) where: Base-Base interactions energy: -887.644 where: short stacking energy: -363.011 Base-Backbone interact. energy: 2.473 local terms energy: -410.541357 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -86.967 flat angles C4'-P-C4' energy: -79.832 flat angles P-C4'-P energy: -60.356 tors. eta vs tors. theta energy: -121.312 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1359.746105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.746105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.946105 (E_RNA) where: Base-Base interactions energy: -770.189 where: short stacking energy: -308.773 Base-Backbone interact. energy: -2.164 local terms energy: -306.592679 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -72.392 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: 391 Temperature: 0.900000 Total energy: -1984.742043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.742043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.342043 (E_RNA) where: Base-Base interactions energy: -1175.037 where: short stacking energy: -480.909 Base-Backbone interact. energy: -2.861 local terms energy: -513.443869 where: bonds (distance) C4'-P energy: -85.119 bonds (distance) P-C4' energy: -96.221 flat angles C4'-P-C4' energy: -104.025 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -153.109 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: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1957.577335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.577335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.577335 (E_RNA) where: Base-Base interactions energy: -1119.731 where: short stacking energy: -471.607 Base-Backbone interact. energy: 1.527 local terms energy: -506.373506 where: bonds (distance) C4'-P energy: -86.716 bonds (distance) P-C4' energy: -82.209 flat angles C4'-P-C4' energy: -104.069 flat angles P-C4'-P energy: -71.104 tors. eta vs tors. theta energy: -162.274 Dist. restrs. and SS energy: -333.000 (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: 391 Temperature: 1.000000 Total energy: -1915.716172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.716172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.716172 (E_RNA) where: Base-Base interactions energy: -1105.444 where: short stacking energy: -463.268 Base-Backbone interact. energy: 0.066 local terms energy: -486.337595 where: bonds (distance) C4'-P energy: -81.898 bonds (distance) P-C4' energy: -93.764 flat angles C4'-P-C4' energy: -98.035 flat angles P-C4'-P energy: -58.922 tors. eta vs tors. theta energy: -153.717 Dist. restrs. and SS energy: -324.000 (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: 391 Temperature: 1.050000 Total energy: -1880.190519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.190519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.990519 (E_RNA) where: Base-Base interactions energy: -1081.570 where: short stacking energy: -450.200 Base-Backbone interact. energy: 2.223 local terms energy: -487.643862 where: bonds (distance) C4'-P energy: -85.407 bonds (distance) P-C4' energy: -87.407 flat angles C4'-P-C4' energy: -100.647 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -145.688 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: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1801.717651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.717651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.317651 (E_RNA) where: Base-Base interactions energy: -1034.885 where: short stacking energy: -412.886 Base-Backbone interact. energy: -1.113 local terms energy: -436.320123 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -74.064 flat angles C4'-P-C4' energy: -89.376 flat angles P-C4'-P energy: -66.197 tors. eta vs tors. theta energy: -139.089 Dist. restrs. and SS energy: -329.400 (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: 391 Temperature: 1.150000 Total energy: -1762.412354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.412354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.212354 (E_RNA) where: Base-Base interactions energy: -1004.035 where: short stacking energy: -411.506 Base-Backbone interact. energy: -2.109 local terms energy: -452.068621 where: bonds (distance) C4'-P energy: -71.268 bonds (distance) P-C4' energy: -103.569 flat angles C4'-P-C4' energy: -96.951 flat angles P-C4'-P energy: -52.978 tors. eta vs tors. theta energy: -127.303 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1667.062375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.062375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.462375 (E_RNA) where: Base-Base interactions energy: -935.049 where: short stacking energy: -391.174 Base-Backbone interact. energy: -3.086 local terms energy: -419.327422 where: bonds (distance) C4'-P energy: -74.868 bonds (distance) P-C4' energy: -84.235 flat angles C4'-P-C4' energy: -81.942 flat angles P-C4'-P energy: -55.978 tors. eta vs tors. theta energy: -122.304 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1624.739844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.739844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.739844 (E_RNA) where: Base-Base interactions energy: -907.595 where: short stacking energy: -365.539 Base-Backbone interact. energy: 0.057 local terms energy: -420.202572 where: bonds (distance) C4'-P energy: -76.754 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -98.409 flat angles P-C4'-P energy: -48.088 tors. eta vs tors. theta energy: -119.188 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: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1581.159443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.159443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.359443 (E_RNA) where: Base-Base interactions energy: -892.650 where: short stacking energy: -334.392 Base-Backbone interact. energy: -3.999 local terms energy: -385.709602 where: bonds (distance) C4'-P energy: -74.059 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -55.908 tors. eta vs tors. theta energy: -114.517 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1357.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.908282 (E_RNA) where: Base-Base interactions energy: -720.480 where: short stacking energy: -292.671 Base-Backbone interact. energy: -0.895 local terms energy: -344.533998 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -74.958 flat angles C4'-P-C4' energy: -66.497 flat angles P-C4'-P energy: -55.532 tors. eta vs tors. theta energy: -87.393 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1978.545962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.545962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.145962 (E_RNA) where: Base-Base interactions energy: -1148.741 where: short stacking energy: -484.374 Base-Backbone interact. energy: -0.679 local terms energy: -508.725457 where: bonds (distance) C4'-P energy: -84.549 bonds (distance) P-C4' energy: -89.973 flat angles C4'-P-C4' energy: -109.511 flat angles P-C4'-P energy: -68.752 tors. eta vs tors. theta energy: -155.941 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1949.107167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.107167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.307167 (E_RNA) where: Base-Base interactions energy: -1130.185 where: short stacking energy: -459.456 Base-Backbone interact. energy: -2.033 local terms energy: -500.088538 where: bonds (distance) C4'-P energy: -92.489 bonds (distance) P-C4' energy: -86.778 flat angles C4'-P-C4' energy: -109.824 flat angles P-C4'-P energy: -69.849 tors. eta vs tors. theta energy: -141.149 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: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1916.907183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.907183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.307183 (E_RNA) where: Base-Base interactions energy: -1128.337 where: short stacking energy: -470.301 Base-Backbone interact. energy: -2.575 local terms energy: -467.395409 where: bonds (distance) C4'-P energy: -73.087 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -100.088 flat angles P-C4'-P energy: -65.976 tors. eta vs tors. theta energy: -148.389 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1885.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.017063 (E_RNA) where: Base-Base interactions energy: -1072.041 where: short stacking energy: -446.019 Base-Backbone interact. energy: -1.242 local terms energy: -496.733736 where: bonds (distance) C4'-P energy: -90.628 bonds (distance) P-C4' energy: -80.449 flat angles C4'-P-C4' energy: -103.651 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -146.609 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: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1813.846095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.846095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.646095 (E_RNA) where: Base-Base interactions energy: -1042.385 where: short stacking energy: -415.175 Base-Backbone interact. energy: 0.495 local terms energy: -440.755822 where: bonds (distance) C4'-P energy: -78.525 bonds (distance) P-C4' energy: -74.706 flat angles C4'-P-C4' energy: -89.722 flat angles P-C4'-P energy: -63.562 tors. eta vs tors. theta energy: -134.242 Dist. restrs. and SS energy: -331.200 (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: 392 Temperature: 1.150000 Total energy: -1756.253545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.253545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.853545 (E_RNA) where: Base-Base interactions energy: -997.010 where: short stacking energy: -388.647 Base-Backbone interact. energy: -2.138 local terms energy: -436.705940 where: bonds (distance) C4'-P energy: -70.630 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -65.602 tors. eta vs tors. theta energy: -127.191 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: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1650.204206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.204206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.204206 (E_RNA) where: Base-Base interactions energy: -902.994 where: short stacking energy: -376.427 Base-Backbone interact. energy: 1.115 local terms energy: -433.324880 where: bonds (distance) C4'-P energy: -75.205 bonds (distance) P-C4' energy: -78.678 flat angles C4'-P-C4' energy: -96.773 flat angles P-C4'-P energy: -65.391 tors. eta vs tors. theta energy: -117.277 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: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1627.776668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.776668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.576668 (E_RNA) where: Base-Base interactions energy: -905.433 where: short stacking energy: -361.558 Base-Backbone interact. energy: -1.256 local terms energy: -398.887044 where: bonds (distance) C4'-P energy: -62.308 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -104.831 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -124.147 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: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1553.430402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.430402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.230402 (E_RNA) where: Base-Base interactions energy: -892.062 where: short stacking energy: -327.080 Base-Backbone interact. energy: 1.664 local terms energy: -367.832290 where: bonds (distance) C4'-P energy: -74.874 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -107.417 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1351.771582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.771582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.971582 (E_RNA) where: Base-Base interactions energy: -716.599 where: short stacking energy: -272.660 Base-Backbone interact. energy: -1.054 local terms energy: -344.318686 where: bonds (distance) C4'-P energy: -58.332 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -59.717 tors. eta vs tors. theta energy: -86.674 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1994.909775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.909775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.109775 (E_RNA) where: Base-Base interactions energy: -1170.328 where: short stacking energy: -495.887 Base-Backbone interact. energy: 0.768 local terms energy: -508.549989 where: bonds (distance) C4'-P energy: -86.944 bonds (distance) P-C4' energy: -85.992 flat angles C4'-P-C4' energy: -98.358 flat angles P-C4'-P energy: -71.666 tors. eta vs tors. theta energy: -165.589 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: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1947.288424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.288424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.288424 (E_RNA) where: Base-Base interactions energy: -1135.928 where: short stacking energy: -459.442 Base-Backbone interact. energy: -1.511 local terms energy: -512.849419 where: bonds (distance) C4'-P energy: -92.085 bonds (distance) P-C4' energy: -95.535 flat angles C4'-P-C4' energy: -106.183 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -148.601 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: 393 Temperature: 1.000000 Total energy: -1910.167911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.167911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.767911 (E_RNA) where: Base-Base interactions energy: -1122.158 where: short stacking energy: -469.903 Base-Backbone interact. energy: -1.428 local terms energy: -475.180986 where: bonds (distance) C4'-P energy: -80.539 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -99.030 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -148.454 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1860.821641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.821641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.421641 (E_RNA) where: Base-Base interactions energy: -1052.380 where: short stacking energy: -442.774 Base-Backbone interact. energy: -1.331 local terms energy: -477.710068 where: bonds (distance) C4'-P energy: -79.211 bonds (distance) P-C4' energy: -87.140 flat angles C4'-P-C4' energy: -92.485 flat angles P-C4'-P energy: -72.209 tors. eta vs tors. theta energy: -146.666 Dist. restrs. and SS energy: -329.400 (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: 393 Temperature: 1.100000 Total energy: -1815.972664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.972664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.172664 (E_RNA) where: Base-Base interactions energy: -1050.595 where: short stacking energy: -433.948 Base-Backbone interact. energy: -1.821 local terms energy: -446.756990 where: bonds (distance) C4'-P energy: -73.419 bonds (distance) P-C4' energy: -82.445 flat angles C4'-P-C4' energy: -96.207 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -130.662 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1748.505703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.505703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.905703 (E_RNA) where: Base-Base interactions energy: -1005.646 where: short stacking energy: -398.983 Base-Backbone interact. energy: -1.047 local terms energy: -414.212735 where: bonds (distance) C4'-P energy: -72.688 bonds (distance) P-C4' energy: -57.743 flat angles C4'-P-C4' energy: -98.042 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -132.749 Dist. restrs. and SS energy: -327.600 (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: 393 Temperature: 1.200000 Total energy: -1736.014039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.014039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.414039 (E_RNA) where: Base-Base interactions energy: -975.216 where: short stacking energy: -392.866 Base-Backbone interact. energy: -0.770 local terms energy: -432.428221 where: bonds (distance) C4'-P energy: -76.958 bonds (distance) P-C4' energy: -73.418 flat angles C4'-P-C4' energy: -91.405 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -137.451 Dist. restrs. and SS energy: -327.600 (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: 393 Temperature: 1.250000 Total energy: -1633.726592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.726592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.926592 (E_RNA) where: Base-Base interactions energy: -948.762 where: short stacking energy: -377.560 Base-Backbone interact. energy: -0.014 local terms energy: -386.149681 where: bonds (distance) C4'-P energy: -62.724 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -84.680 flat angles P-C4'-P energy: -42.834 tors. eta vs tors. theta energy: -135.706 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1497.819112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.819112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.819112 (E_RNA) where: Base-Base interactions energy: -846.706 where: short stacking energy: -344.215 Base-Backbone interact. energy: -2.452 local terms energy: -351.661454 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -59.477 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -96.912 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: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1479.254091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.254091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.854091 (E_RNA) where: Base-Base interactions energy: -797.912 where: short stacking energy: -312.314 Base-Backbone interact. energy: -2.657 local terms energy: -376.285830 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -80.683 flat angles C4'-P-C4' energy: -82.283 flat angles P-C4'-P energy: -51.514 tors. eta vs tors. theta energy: -106.453 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: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1978.751365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.751365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.951365 (E_RNA) where: Base-Base interactions energy: -1153.364 where: short stacking energy: -466.838 Base-Backbone interact. energy: 0.657 local terms energy: -509.244188 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -94.468 flat angles C4'-P-C4' energy: -107.055 flat angles P-C4'-P energy: -69.878 tors. eta vs tors. theta energy: -156.108 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1969.027942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.027942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.227942 (E_RNA) where: Base-Base interactions energy: -1161.957 where: short stacking energy: -487.270 Base-Backbone interact. energy: 0.294 local terms energy: -490.565188 where: bonds (distance) C4'-P energy: -71.515 bonds (distance) P-C4' energy: -86.119 flat angles C4'-P-C4' energy: -98.745 flat angles P-C4'-P energy: -75.850 tors. eta vs tors. theta energy: -158.336 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: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1893.950486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.950486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.550486 (E_RNA) where: Base-Base interactions energy: -1078.287 where: short stacking energy: -458.033 Base-Backbone interact. energy: -2.533 local terms energy: -483.730519 where: bonds (distance) C4'-P energy: -82.454 bonds (distance) P-C4' energy: -82.705 flat angles C4'-P-C4' energy: -100.713 flat angles P-C4'-P energy: -72.242 tors. eta vs tors. theta energy: -145.617 Dist. restrs. and SS energy: -329.400 (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: 394 Temperature: 1.050000 Total energy: -1886.184949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.184949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.184949 (E_RNA) where: Base-Base interactions energy: -1119.139 where: short stacking energy: -445.856 Base-Backbone interact. energy: 0.061 local terms energy: -443.107583 where: bonds (distance) C4'-P energy: -80.554 bonds (distance) P-C4' energy: -66.189 flat angles C4'-P-C4' energy: -82.065 flat angles P-C4'-P energy: -67.693 tors. eta vs tors. theta energy: -146.606 Dist. restrs. and SS energy: -324.000 (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: 394 Temperature: 1.100000 Total energy: -1818.795438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.795438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.195438 (E_RNA) where: Base-Base interactions energy: -1042.221 where: short stacking energy: -413.945 Base-Backbone interact. energy: 3.374 local terms energy: -452.348442 where: bonds (distance) C4'-P energy: -74.684 bonds (distance) P-C4' energy: -72.966 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -65.988 tors. eta vs tors. theta energy: -138.815 Dist. restrs. and SS energy: -327.600 (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: 394 Temperature: 1.150000 Total energy: -1687.554261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.554261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.354261 (E_RNA) where: Base-Base interactions energy: -947.064 where: short stacking energy: -371.595 Base-Backbone interact. energy: -0.822 local terms energy: -426.468928 where: bonds (distance) C4'-P energy: -82.703 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -91.371 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -121.515 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1752.560416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.560416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.760416 (E_RNA) where: Base-Base interactions energy: -990.520 where: short stacking energy: -410.826 Base-Backbone interact. energy: -0.390 local terms energy: -435.850325 where: bonds (distance) C4'-P energy: -75.417 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -134.616 Dist. restrs. and SS energy: -325.800 (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: 394 Temperature: 1.250000 Total energy: -1633.135889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.135889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.335889 (E_RNA) where: Base-Base interactions energy: -921.165 where: short stacking energy: -375.035 Base-Backbone interact. energy: -0.561 local terms energy: -403.609718 where: bonds (distance) C4'-P energy: -74.541 bonds (distance) P-C4' energy: -74.746 flat angles C4'-P-C4' energy: -84.583 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -120.857 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1541.940425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.940425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.340425 (E_RNA) where: Base-Base interactions energy: -881.951 where: short stacking energy: -346.083 Base-Backbone interact. energy: -3.799 local terms energy: -364.590451 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -75.967 flat angles C4'-P-C4' energy: -83.249 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -113.780 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1371.711396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.711396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.311396 (E_RNA) where: Base-Base interactions energy: -761.421 where: short stacking energy: -304.014 Base-Backbone interact. energy: 2.249 local terms energy: -328.139124 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -77.528 flat angles P-C4'-P energy: -52.642 tors. eta vs tors. theta energy: -86.197 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1963.555657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.555657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.355657 (E_RNA) where: Base-Base interactions energy: -1132.140 where: short stacking energy: -474.578 Base-Backbone interact. energy: -1.831 local terms energy: -507.383928 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -77.571 flat angles C4'-P-C4' energy: -110.511 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -152.950 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: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1957.369926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.369926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.569926 (E_RNA) where: Base-Base interactions energy: -1101.297 where: short stacking energy: -460.064 Base-Backbone interact. energy: -1.069 local terms energy: -520.203606 where: bonds (distance) C4'-P energy: -85.234 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -100.626 flat angles P-C4'-P energy: -81.078 tors. eta vs tors. theta energy: -166.605 Dist. restrs. and SS energy: -334.800 (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: 395 Temperature: 1.000000 Total energy: -1887.740140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.740140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.140140 (E_RNA) where: Base-Base interactions energy: -1086.848 where: short stacking energy: -445.838 Base-Backbone interact. energy: 4.891 local terms energy: -478.183239 where: bonds (distance) C4'-P energy: -79.890 bonds (distance) P-C4' energy: -93.810 flat angles C4'-P-C4' energy: -96.369 flat angles P-C4'-P energy: -62.820 tors. eta vs tors. theta energy: -145.295 Dist. restrs. and SS energy: -327.600 (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: 395 Temperature: 1.050000 Total energy: -1870.431643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.431643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.631643 (E_RNA) where: Base-Base interactions energy: -1106.775 where: short stacking energy: -470.662 Base-Backbone interact. energy: -0.898 local terms energy: -445.958704 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -80.779 flat angles C4'-P-C4' energy: -99.041 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -146.759 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1799.067043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.067043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.067043 (E_RNA) where: Base-Base interactions energy: -1067.499 where: short stacking energy: -435.966 Base-Backbone interact. energy: 0.041 local terms energy: -434.609117 where: bonds (distance) C4'-P energy: -78.758 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -93.056 flat angles P-C4'-P energy: -55.148 tors. eta vs tors. theta energy: -138.863 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: 395 Temperature: 1.150000 Total energy: -1775.929000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.929000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.729000 (E_RNA) where: Base-Base interactions energy: -1036.268 where: short stacking energy: -414.469 Base-Backbone interact. energy: -1.056 local terms energy: -425.404940 where: bonds (distance) C4'-P energy: -76.017 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -92.230 flat angles P-C4'-P energy: -65.070 tors. eta vs tors. theta energy: -128.493 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1695.712754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.712754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.112754 (E_RNA) where: Base-Base interactions energy: -936.379 where: short stacking energy: -396.077 Base-Backbone interact. energy: -1.036 local terms energy: -439.697859 where: bonds (distance) C4'-P energy: -81.665 bonds (distance) P-C4' energy: -78.215 flat angles C4'-P-C4' energy: -92.595 flat angles P-C4'-P energy: -58.514 tors. eta vs tors. theta energy: -128.709 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1648.278578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.278578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.878578 (E_RNA) where: Base-Base interactions energy: -932.102 where: short stacking energy: -352.978 Base-Backbone interact. energy: -0.047 local terms energy: -395.730395 where: bonds (distance) C4'-P energy: -82.923 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -115.590 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1565.900566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.900566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.500566 (E_RNA) where: Base-Base interactions energy: -868.603 where: short stacking energy: -338.758 Base-Backbone interact. energy: -3.429 local terms energy: -400.468712 where: bonds (distance) C4'-P energy: -71.525 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -82.726 flat angles P-C4'-P energy: -57.541 tors. eta vs tors. theta energy: -112.206 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1363.014669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.014669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.814669 (E_RNA) where: Base-Base interactions energy: -759.601 where: short stacking energy: -287.445 Base-Backbone interact. energy: -0.148 local terms energy: -344.065673 where: bonds (distance) C4'-P energy: -77.569 bonds (distance) P-C4' energy: -65.739 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -78.313 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1989.829270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.829270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.029270 (E_RNA) where: Base-Base interactions energy: -1156.109 where: short stacking energy: -472.219 Base-Backbone interact. energy: -2.176 local terms energy: -514.744389 where: bonds (distance) C4'-P energy: -87.774 bonds (distance) P-C4' energy: -93.885 flat angles C4'-P-C4' energy: -109.933 flat angles P-C4'-P energy: -67.649 tors. eta vs tors. theta energy: -155.503 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1955.733279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.733279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.933279 (E_RNA) where: Base-Base interactions energy: -1146.214 where: short stacking energy: -466.049 Base-Backbone interact. energy: -1.022 local terms energy: -482.697910 where: bonds (distance) C4'-P energy: -74.876 bonds (distance) P-C4' energy: -86.343 flat angles C4'-P-C4' energy: -95.037 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -156.732 Dist. restrs. and SS energy: -325.800 (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: 396 Temperature: 1.000000 Total energy: -1902.467656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.467656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.867656 (E_RNA) where: Base-Base interactions energy: -1122.196 where: short stacking energy: -470.047 Base-Backbone interact. energy: 0.228 local terms energy: -470.900074 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -80.244 flat angles C4'-P-C4' energy: -94.101 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -152.571 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: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1846.826959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.826959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.626959 (E_RNA) where: Base-Base interactions energy: -1062.733 where: short stacking energy: -431.106 Base-Backbone interact. energy: 0.783 local terms energy: -462.676897 where: bonds (distance) C4'-P energy: -81.079 bonds (distance) P-C4' energy: -70.229 flat angles C4'-P-C4' energy: -90.535 flat angles P-C4'-P energy: -65.792 tors. eta vs tors. theta energy: -155.042 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1810.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.799437 (E_RNA) where: Base-Base interactions energy: -1032.831 where: short stacking energy: -439.830 Base-Backbone interact. energy: -1.947 local terms energy: -450.021785 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -84.208 flat angles C4'-P-C4' energy: -94.107 flat angles P-C4'-P energy: -60.457 tors. eta vs tors. theta energy: -141.244 Dist. restrs. and SS energy: -325.800 (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: 396 Temperature: 1.150000 Total energy: -1740.524025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.524025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.724025 (E_RNA) where: Base-Base interactions energy: -1007.870 where: short stacking energy: -400.070 Base-Backbone interact. energy: -0.212 local terms energy: -415.642423 where: bonds (distance) C4'-P energy: -69.111 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -89.487 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -132.816 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1689.989690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.989690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.789690 (E_RNA) where: Base-Base interactions energy: -960.072 where: short stacking energy: -410.881 Base-Backbone interact. energy: -1.474 local terms energy: -406.244138 where: bonds (distance) C4'-P energy: -57.116 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -80.058 flat angles P-C4'-P energy: -64.560 tors. eta vs tors. theta energy: -133.268 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1607.011198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.011198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.211198 (E_RNA) where: Base-Base interactions energy: -886.579 where: short stacking energy: -354.466 Base-Backbone interact. energy: -3.577 local terms energy: -400.055693 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -77.971 flat angles C4'-P-C4' energy: -81.372 flat angles P-C4'-P energy: -54.753 tors. eta vs tors. theta energy: -121.315 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1520.233536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.233536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.833536 (E_RNA) where: Base-Base interactions energy: -867.273 where: short stacking energy: -335.939 Base-Backbone interact. energy: -0.334 local terms energy: -368.226960 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -83.771 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -108.801 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1342.008121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.008121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.608121 (E_RNA) where: Base-Base interactions energy: -741.767 where: short stacking energy: -274.668 Base-Backbone interact. energy: 2.144 local terms energy: -326.984756 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -69.047 flat angles C4'-P-C4' energy: -71.858 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -76.816 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1976.267822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.267822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.467822 (E_RNA) where: Base-Base interactions energy: -1163.400 where: short stacking energy: -459.702 Base-Backbone interact. energy: -4.710 local terms energy: -491.357900 where: bonds (distance) C4'-P energy: -92.944 bonds (distance) P-C4' energy: -79.953 flat angles C4'-P-C4' energy: -102.211 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -150.030 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1963.152937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.152937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.152937 (E_RNA) where: Base-Base interactions energy: -1133.200 where: short stacking energy: -460.968 Base-Backbone interact. energy: -0.932 local terms energy: -496.020981 where: bonds (distance) C4'-P energy: -81.207 bonds (distance) P-C4' energy: -84.215 flat angles C4'-P-C4' energy: -106.937 flat angles P-C4'-P energy: -64.547 tors. eta vs tors. theta energy: -159.114 Dist. restrs. and SS energy: -333.000 (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: 397 Temperature: 1.000000 Total energy: -1893.506384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.506384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.506384 (E_RNA) where: Base-Base interactions energy: -1090.164 where: short stacking energy: -447.125 Base-Backbone interact. energy: -1.104 local terms energy: -478.238305 where: bonds (distance) C4'-P energy: -83.452 bonds (distance) P-C4' energy: -81.087 flat angles C4'-P-C4' energy: -96.619 flat angles P-C4'-P energy: -64.226 tors. eta vs tors. theta energy: -152.854 Dist. restrs. and SS energy: -324.000 (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: 397 Temperature: 1.050000 Total energy: -1854.734100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.934100 (E_RNA) where: Base-Base interactions energy: -1093.374 where: short stacking energy: -436.354 Base-Backbone interact. energy: -2.183 local terms energy: -451.376876 where: bonds (distance) C4'-P energy: -66.164 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -99.816 flat angles P-C4'-P energy: -62.171 tors. eta vs tors. theta energy: -145.745 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: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1795.022593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.022593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.022593 (E_RNA) where: Base-Base interactions energy: -1028.444 where: short stacking energy: -427.137 Base-Backbone interact. energy: -0.928 local terms energy: -441.650987 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -83.647 flat angles P-C4'-P energy: -64.999 tors. eta vs tors. theta energy: -135.728 Dist. restrs. and SS energy: -324.000 (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: 397 Temperature: 1.150000 Total energy: -1751.376876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.376876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.576876 (E_RNA) where: Base-Base interactions energy: -1002.640 where: short stacking energy: -421.125 Base-Backbone interact. energy: -0.886 local terms energy: -440.051559 where: bonds (distance) C4'-P energy: -80.360 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -138.470 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1712.034796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.034796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.234796 (E_RNA) where: Base-Base interactions energy: -978.975 where: short stacking energy: -387.821 Base-Backbone interact. energy: -0.141 local terms energy: -416.118653 where: bonds (distance) C4'-P energy: -80.501 bonds (distance) P-C4' energy: -73.925 flat angles C4'-P-C4' energy: -86.653 flat angles P-C4'-P energy: -49.520 tors. eta vs tors. theta energy: -125.520 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: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1591.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.214305 (E_RNA) where: Base-Base interactions energy: -891.960 where: short stacking energy: -360.551 Base-Backbone interact. energy: 1.502 local terms energy: -401.756533 where: bonds (distance) C4'-P energy: -76.436 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -81.287 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -119.928 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1585.570287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.570287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.970287 (E_RNA) where: Base-Base interactions energy: -890.606 where: short stacking energy: -340.905 Base-Backbone interact. energy: 2.979 local terms energy: -397.343593 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -79.021 flat angles C4'-P-C4' energy: -76.238 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -109.547 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1380.295772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.295772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.295772 (E_RNA) where: Base-Base interactions energy: -754.690 where: short stacking energy: -282.886 Base-Backbone interact. energy: -0.665 local terms energy: -327.941118 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -74.940 flat angles C4'-P-C4' energy: -88.205 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -84.076 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: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2011.905317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.905317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.505317 (E_RNA) where: Base-Base interactions energy: -1158.402 where: short stacking energy: -487.791 Base-Backbone interact. energy: -1.022 local terms energy: -523.080975 where: bonds (distance) C4'-P energy: -83.614 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -104.925 flat angles P-C4'-P energy: -76.102 tors. eta vs tors. theta energy: -163.894 Dist. restrs. and SS energy: -329.400 (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: 398 Temperature: 0.950000 Total energy: -1948.402403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.402403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.002403 (E_RNA) where: Base-Base interactions energy: -1128.280 where: short stacking energy: -464.113 Base-Backbone interact. energy: -0.622 local terms energy: -508.100022 where: bonds (distance) C4'-P energy: -96.050 bonds (distance) P-C4' energy: -85.828 flat angles C4'-P-C4' energy: -103.827 flat angles P-C4'-P energy: -71.351 tors. eta vs tors. theta energy: -151.044 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: 398 Temperature: 1.000000 Total energy: -1893.575152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.575152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.775152 (E_RNA) where: Base-Base interactions energy: -1108.741 where: short stacking energy: -455.088 Base-Backbone interact. energy: -0.555 local terms energy: -449.478898 where: bonds (distance) C4'-P energy: -77.352 bonds (distance) P-C4' energy: -68.584 flat angles C4'-P-C4' energy: -97.899 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -139.041 Dist. restrs. and SS energy: -334.800 (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: 398 Temperature: 1.050000 Total energy: -1852.514408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.514408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.114408 (E_RNA) where: Base-Base interactions energy: -1036.806 where: short stacking energy: -437.231 Base-Backbone interact. energy: 0.523 local terms energy: -486.831451 where: bonds (distance) C4'-P energy: -91.380 bonds (distance) P-C4' energy: -82.901 flat angles C4'-P-C4' energy: -94.961 flat angles P-C4'-P energy: -67.694 tors. eta vs tors. theta energy: -149.896 Dist. restrs. and SS energy: -329.400 (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: 398 Temperature: 1.100000 Total energy: -1776.446749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.446749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.246749 (E_RNA) where: Base-Base interactions energy: -1001.665 where: short stacking energy: -402.635 Base-Backbone interact. energy: -1.105 local terms energy: -451.477112 where: bonds (distance) C4'-P energy: -83.615 bonds (distance) P-C4' energy: -70.073 flat angles C4'-P-C4' energy: -96.637 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -138.654 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1757.969584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.969584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.769584 (E_RNA) where: Base-Base interactions energy: -980.825 where: short stacking energy: -386.989 Base-Backbone interact. energy: 3.740 local terms energy: -449.684737 where: bonds (distance) C4'-P energy: -73.174 bonds (distance) P-C4' energy: -86.240 flat angles C4'-P-C4' energy: -99.302 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -129.602 Dist. restrs. and SS energy: -331.200 (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: 398 Temperature: 1.200000 Total energy: -1714.570663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.170663 (E_RNA) where: Base-Base interactions energy: -964.573 where: short stacking energy: -406.459 Base-Backbone interact. energy: -0.846 local terms energy: -437.751857 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -72.741 flat angles C4'-P-C4' energy: -94.778 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -129.972 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1632.146775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.146775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.146775 (E_RNA) where: Base-Base interactions energy: -903.628 where: short stacking energy: -354.472 Base-Backbone interact. energy: -0.321 local terms energy: -413.197717 where: bonds (distance) C4'-P energy: -79.798 bonds (distance) P-C4' energy: -82.513 flat angles C4'-P-C4' energy: -85.376 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -110.472 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: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1593.550214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.550214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.350214 (E_RNA) where: Base-Base interactions energy: -909.310 where: short stacking energy: -375.574 Base-Backbone interact. energy: -0.279 local terms energy: -388.761612 where: bonds (distance) C4'-P energy: -71.539 bonds (distance) P-C4' energy: -67.666 flat angles C4'-P-C4' energy: -88.584 flat angles P-C4'-P energy: -52.062 tors. eta vs tors. theta energy: -108.911 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1351.353590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.353590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.753590 (E_RNA) where: Base-Base interactions energy: -708.180 where: short stacking energy: -262.485 Base-Backbone interact. energy: 1.080 local terms energy: -352.653872 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -71.836 flat angles C4'-P-C4' energy: -83.926 flat angles P-C4'-P energy: -50.560 tors. eta vs tors. theta energy: -79.796 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: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2000.826615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.826615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.826615 (E_RNA) where: Base-Base interactions energy: -1147.932 where: short stacking energy: -497.875 Base-Backbone interact. energy: -1.399 local terms energy: -518.495398 where: bonds (distance) C4'-P energy: -87.688 bonds (distance) P-C4' energy: -90.945 flat angles C4'-P-C4' energy: -107.797 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -162.732 Dist. restrs. and SS energy: -333.000 (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: 399 Temperature: 0.950000 Total energy: -1951.772196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.772196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.372196 (E_RNA) where: Base-Base interactions energy: -1136.322 where: short stacking energy: -462.834 Base-Backbone interact. energy: -5.227 local terms energy: -498.823294 where: bonds (distance) C4'-P energy: -78.769 bonds (distance) P-C4' energy: -95.409 flat angles C4'-P-C4' energy: -101.707 flat angles P-C4'-P energy: -72.016 tors. eta vs tors. theta energy: -150.923 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: 399 Temperature: 1.000000 Total energy: -1903.336750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.336750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.336750 (E_RNA) where: Base-Base interactions energy: -1098.533 where: short stacking energy: -449.309 Base-Backbone interact. energy: -0.809 local terms energy: -479.994638 where: bonds (distance) C4'-P energy: -83.762 bonds (distance) P-C4' energy: -72.691 flat angles C4'-P-C4' energy: -100.992 flat angles P-C4'-P energy: -71.843 tors. eta vs tors. theta energy: -150.706 Dist. restrs. and SS energy: -324.000 (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: 399 Temperature: 1.050000 Total energy: -1864.982886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.982886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.982886 (E_RNA) where: Base-Base interactions energy: -1063.113 where: short stacking energy: -450.378 Base-Backbone interact. energy: 6.483 local terms energy: -493.352115 where: bonds (distance) C4'-P energy: -92.716 bonds (distance) P-C4' energy: -76.680 flat angles C4'-P-C4' energy: -100.482 flat angles P-C4'-P energy: -73.249 tors. eta vs tors. theta energy: -150.224 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: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1805.664409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.664409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.064409 (E_RNA) where: Base-Base interactions energy: -1013.508 where: short stacking energy: -425.485 Base-Backbone interact. energy: 1.621 local terms energy: -475.178105 where: bonds (distance) C4'-P energy: -81.214 bonds (distance) P-C4' energy: -82.886 flat angles C4'-P-C4' energy: -105.914 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -137.523 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1767.393913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.393913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.193913 (E_RNA) where: Base-Base interactions energy: -1015.090 where: short stacking energy: -405.859 Base-Backbone interact. energy: 0.709 local terms energy: -439.812777 where: bonds (distance) C4'-P energy: -65.782 bonds (distance) P-C4' energy: -75.408 flat angles C4'-P-C4' energy: -90.918 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -135.490 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1694.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.642969 (E_RNA) where: Base-Base interactions energy: -954.537 where: short stacking energy: -374.205 Base-Backbone interact. energy: -0.964 local terms energy: -422.142685 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -84.787 flat angles C4'-P-C4' energy: -84.707 flat angles P-C4'-P energy: -59.364 tors. eta vs tors. theta energy: -134.086 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1585.144828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.144828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.944828 (E_RNA) where: Base-Base interactions energy: -910.733 where: short stacking energy: -366.276 Base-Backbone interact. energy: -0.921 local terms energy: -378.291000 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -70.698 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -109.727 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: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1565.184533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.184533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.384533 (E_RNA) where: Base-Base interactions energy: -869.101 where: short stacking energy: -351.425 Base-Backbone interact. energy: 3.986 local terms energy: -374.270347 where: bonds (distance) C4'-P energy: -71.302 bonds (distance) P-C4' energy: -61.636 flat angles C4'-P-C4' energy: -83.332 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -110.426 Dist. restrs. and SS energy: -325.800 (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: 399 Temperature: 1.350000 Total energy: -1380.995610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.995610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.195610 (E_RNA) where: Base-Base interactions energy: -751.677 where: short stacking energy: -304.960 Base-Backbone interact. energy: -1.798 local terms energy: -346.720634 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -60.537 tors. eta vs tors. theta energy: -83.299 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: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1995.501037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.501037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.701037 (E_RNA) where: Base-Base interactions energy: -1152.825 where: short stacking energy: -488.969 Base-Backbone interact. energy: -1.401 local terms energy: -515.475707 where: bonds (distance) C4'-P energy: -84.435 bonds (distance) P-C4' energy: -88.199 flat angles C4'-P-C4' energy: -108.225 flat angles P-C4'-P energy: -67.593 tors. eta vs tors. theta energy: -167.025 Dist. restrs. and SS energy: -325.800 (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: 400 Temperature: 0.950000 Total energy: -1943.864096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.864096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.464096 (E_RNA) where: Base-Base interactions energy: -1101.184 where: short stacking energy: -461.249 Base-Backbone interact. energy: -1.811 local terms energy: -511.469694 where: bonds (distance) C4'-P energy: -91.706 bonds (distance) P-C4' energy: -79.599 flat angles C4'-P-C4' energy: -112.697 flat angles P-C4'-P energy: -77.673 tors. eta vs tors. theta energy: -149.794 Dist. restrs. and SS energy: -329.400 (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: 400 Temperature: 1.000000 Total energy: -1896.793012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.793012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.193012 (E_RNA) where: Base-Base interactions energy: -1092.346 where: short stacking energy: -445.567 Base-Backbone interact. energy: -1.090 local terms energy: -484.757565 where: bonds (distance) C4'-P energy: -91.571 bonds (distance) P-C4' energy: -83.307 flat angles C4'-P-C4' energy: -98.608 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -142.837 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1835.038646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.038646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.838646 (E_RNA) where: Base-Base interactions energy: -1077.836 where: short stacking energy: -440.437 Base-Backbone interact. energy: -0.922 local terms energy: -443.080046 where: bonds (distance) C4'-P energy: -75.551 bonds (distance) P-C4' energy: -76.068 flat angles C4'-P-C4' energy: -97.012 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -141.892 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1830.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.616189 (E_RNA) where: Base-Base interactions energy: -1057.474 where: short stacking energy: -426.554 Base-Backbone interact. energy: 0.439 local terms energy: -465.581868 where: bonds (distance) C4'-P energy: -84.301 bonds (distance) P-C4' energy: -76.100 flat angles C4'-P-C4' energy: -95.302 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -145.156 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1746.651795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.651795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.251795 (E_RNA) where: Base-Base interactions energy: -1009.294 where: short stacking energy: -405.400 Base-Backbone interact. energy: 1.359 local terms energy: -418.316814 where: bonds (distance) C4'-P energy: -75.834 bonds (distance) P-C4' energy: -76.034 flat angles C4'-P-C4' energy: -89.808 flat angles P-C4'-P energy: -50.125 tors. eta vs tors. theta energy: -126.516 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: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1708.565965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.565965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.365965 (E_RNA) where: Base-Base interactions energy: -945.444 where: short stacking energy: -377.546 Base-Backbone interact. energy: -0.821 local terms energy: -449.101836 where: bonds (distance) C4'-P energy: -88.278 bonds (distance) P-C4' energy: -87.112 flat angles C4'-P-C4' energy: -88.410 flat angles P-C4'-P energy: -57.130 tors. eta vs tors. theta energy: -128.172 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1586.106000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.106000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.306000 (E_RNA) where: Base-Base interactions energy: -890.293 where: short stacking energy: -340.647 Base-Backbone interact. energy: 0.387 local terms energy: -397.400074 where: bonds (distance) C4'-P energy: -85.200 bonds (distance) P-C4' energy: -71.040 flat angles C4'-P-C4' energy: -87.563 flat angles P-C4'-P energy: -49.999 tors. eta vs tors. theta energy: -103.598 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1547.504668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.504668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.904668 (E_RNA) where: Base-Base interactions energy: -840.356 where: short stacking energy: -319.489 Base-Backbone interact. energy: -0.939 local terms energy: -387.610347 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -73.387 flat angles C4'-P-C4' energy: -83.179 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -110.985 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: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1432.320080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.320080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.920080 (E_RNA) where: Base-Base interactions energy: -754.280 where: short stacking energy: -299.217 Base-Backbone interact. energy: 2.215 local terms energy: -386.854491 where: bonds (distance) C4'-P energy: -60.198 bonds (distance) P-C4' energy: -78.304 flat angles C4'-P-C4' energy: -87.837 flat angles P-C4'-P energy: -58.876 tors. eta vs tors. theta energy: -101.639 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1998.283248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.283248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.883248 (E_RNA) where: Base-Base interactions energy: -1151.120 where: short stacking energy: -475.604 Base-Backbone interact. energy: -0.407 local terms energy: -526.355956 where: bonds (distance) C4'-P energy: -88.764 bonds (distance) P-C4' energy: -88.565 flat angles C4'-P-C4' energy: -109.525 flat angles P-C4'-P energy: -73.568 tors. eta vs tors. theta energy: -165.935 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: 401 Temperature: 0.950000 Total energy: -1913.089442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.089442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.489442 (E_RNA) where: Base-Base interactions energy: -1105.470 where: short stacking energy: -446.632 Base-Backbone interact. energy: -0.643 local terms energy: -488.376894 where: bonds (distance) C4'-P energy: -94.119 bonds (distance) P-C4' energy: -82.227 flat angles C4'-P-C4' energy: -95.854 flat angles P-C4'-P energy: -61.568 tors. eta vs tors. theta energy: -154.608 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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1904.040636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.040636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.440636 (E_RNA) where: Base-Base interactions energy: -1104.137 where: short stacking energy: -434.606 Base-Backbone interact. energy: 1.229 local terms energy: -482.532474 where: bonds (distance) C4'-P energy: -88.192 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -94.425 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -142.917 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1880.257769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.257769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.657769 (E_RNA) where: Base-Base interactions energy: -1102.639 where: short stacking energy: -441.909 Base-Backbone interact. energy: -2.190 local terms energy: -474.829144 where: bonds (distance) C4'-P energy: -80.210 bonds (distance) P-C4' energy: -83.391 flat angles C4'-P-C4' energy: -99.023 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -144.007 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1813.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.030803 (E_RNA) where: Base-Base interactions energy: -1031.615 where: short stacking energy: -414.138 Base-Backbone interact. energy: 0.556 local terms energy: -465.971535 where: bonds (distance) C4'-P energy: -77.095 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -91.952 flat angles P-C4'-P energy: -70.689 tors. eta vs tors. theta energy: -144.124 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1750.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.040163 (E_RNA) where: Base-Base interactions energy: -993.937 where: short stacking energy: -387.159 Base-Backbone interact. energy: -1.157 local terms energy: -438.946446 where: bonds (distance) C4'-P energy: -89.421 bonds (distance) P-C4' energy: -76.720 flat angles C4'-P-C4' energy: -88.055 flat angles P-C4'-P energy: -54.568 tors. eta vs tors. theta energy: -130.183 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1663.273408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.273408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.473408 (E_RNA) where: Base-Base interactions energy: -916.838 where: short stacking energy: -361.294 Base-Backbone interact. energy: -1.045 local terms energy: -419.590970 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -90.347 flat angles P-C4'-P energy: -67.448 tors. eta vs tors. theta energy: -128.048 Dist. restrs. and SS energy: -325.800 (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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1630.132305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.132305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.332305 (E_RNA) where: Base-Base interactions energy: -918.939 where: short stacking energy: -370.509 Base-Backbone interact. energy: 0.168 local terms energy: -385.560720 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -73.089 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: -325.800 (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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1522.218669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.218669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.618669 (E_RNA) where: Base-Base interactions energy: -864.119 where: short stacking energy: -320.279 Base-Backbone interact. energy: 4.936 local terms energy: -362.435581 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -82.980 flat angles C4'-P-C4' energy: -74.890 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -94.112 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1390.251914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.251914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.051914 (E_RNA) where: Base-Base interactions energy: -757.542 where: short stacking energy: -308.374 Base-Backbone interact. energy: 2.485 local terms energy: -330.995486 where: bonds (distance) C4'-P energy: -68.423 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -90.235 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1979.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.833925 (E_RNA) where: Base-Base interactions energy: -1140.785 where: short stacking energy: -497.116 Base-Backbone interact. energy: -1.459 local terms energy: -502.590425 where: bonds (distance) C4'-P energy: -81.305 bonds (distance) P-C4' energy: -81.551 flat angles C4'-P-C4' energy: -111.348 flat angles P-C4'-P energy: -65.257 tors. eta vs tors. theta energy: -163.130 Dist. restrs. and SS energy: -334.800 (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: 402 Temperature: 0.950000 Total energy: -1907.795648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.795648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.595648 (E_RNA) where: Base-Base interactions energy: -1106.984 where: short stacking energy: -466.772 Base-Backbone interact. energy: -0.403 local terms energy: -478.208212 where: bonds (distance) C4'-P energy: -81.542 bonds (distance) P-C4' energy: -78.158 flat angles C4'-P-C4' energy: -97.912 flat angles P-C4'-P energy: -70.417 tors. eta vs tors. theta energy: -150.179 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1894.564887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.564887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.364887 (E_RNA) where: Base-Base interactions energy: -1078.722 where: short stacking energy: -447.877 Base-Backbone interact. energy: 0.094 local terms energy: -484.736227 where: bonds (distance) C4'-P energy: -84.305 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -106.106 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -146.325 Dist. restrs. and SS energy: -331.200 (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: 402 Temperature: 1.050000 Total energy: -1853.338661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.338661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.138661 (E_RNA) where: Base-Base interactions energy: -1078.858 where: short stacking energy: -431.142 Base-Backbone interact. energy: 3.814 local terms energy: -474.094413 where: bonds (distance) C4'-P energy: -89.958 bonds (distance) P-C4' energy: -80.826 flat angles C4'-P-C4' energy: -104.963 flat angles P-C4'-P energy: -57.941 tors. eta vs tors. theta energy: -140.406 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1765.854737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.854737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.054737 (E_RNA) where: Base-Base interactions energy: -991.444 where: short stacking energy: -384.184 Base-Backbone interact. energy: 3.555 local terms energy: -452.165601 where: bonds (distance) C4'-P energy: -92.261 bonds (distance) P-C4' energy: -82.143 flat angles C4'-P-C4' energy: -92.218 flat angles P-C4'-P energy: -52.800 tors. eta vs tors. theta energy: -132.744 Dist. restrs. and SS energy: -325.800 (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: 402 Temperature: 1.150000 Total energy: -1788.726706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.726706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.326706 (E_RNA) where: Base-Base interactions energy: -1019.128 where: short stacking energy: -426.162 Base-Backbone interact. energy: -1.526 local terms energy: -456.671828 where: bonds (distance) C4'-P energy: -86.714 bonds (distance) P-C4' energy: -82.038 flat angles C4'-P-C4' energy: -91.300 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -141.030 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1675.074701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.274701 (E_RNA) where: Base-Base interactions energy: -972.575 where: short stacking energy: -390.785 Base-Backbone interact. energy: 0.676 local terms energy: -395.375243 where: bonds (distance) C4'-P energy: -68.877 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -91.785 flat angles P-C4'-P energy: -51.001 tors. eta vs tors. theta energy: -138.636 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1660.633413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.633413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.833413 (E_RNA) where: Base-Base interactions energy: -950.980 where: short stacking energy: -393.480 Base-Backbone interact. energy: -1.168 local terms energy: -400.685236 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -65.407 flat angles C4'-P-C4' energy: -94.707 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -127.398 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1591.008497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.008497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.608497 (E_RNA) where: Base-Base interactions energy: -900.907 where: short stacking energy: -368.363 Base-Backbone interact. energy: -0.265 local terms energy: -378.436270 where: bonds (distance) C4'-P energy: -80.122 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -118.453 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1442.668752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.668752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.868752 (E_RNA) where: Base-Base interactions energy: -797.859 where: short stacking energy: -323.738 Base-Backbone interact. energy: -3.124 local terms energy: -342.885820 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -79.465 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -103.294 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2013.445460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.445460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.845460 (E_RNA) where: Base-Base interactions energy: -1160.652 where: short stacking energy: -482.321 Base-Backbone interact. energy: 1.323 local terms energy: -526.516018 where: bonds (distance) C4'-P energy: -90.360 bonds (distance) P-C4' energy: -96.094 flat angles C4'-P-C4' energy: -109.575 flat angles P-C4'-P energy: -71.524 tors. eta vs tors. theta energy: -158.962 Dist. restrs. and SS energy: -327.600 (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: 403 Temperature: 0.950000 Total energy: -1928.241195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.241195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.641195 (E_RNA) where: Base-Base interactions energy: -1104.761 where: short stacking energy: -470.327 Base-Backbone interact. energy: -1.194 local terms energy: -494.685799 where: bonds (distance) C4'-P energy: -77.724 bonds (distance) P-C4' energy: -81.832 flat angles C4'-P-C4' energy: -104.081 flat angles P-C4'-P energy: -80.270 tors. eta vs tors. theta energy: -150.779 Dist. restrs. and SS energy: -327.600 (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: 403 Temperature: 1.000000 Total energy: -1872.070647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.070647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.470647 (E_RNA) where: Base-Base interactions energy: -1069.514 where: short stacking energy: -453.477 Base-Backbone interact. energy: 1.919 local terms energy: -476.876390 where: bonds (distance) C4'-P energy: -86.745 bonds (distance) P-C4' energy: -86.657 flat angles C4'-P-C4' energy: -85.561 flat angles P-C4'-P energy: -63.766 tors. eta vs tors. theta energy: -154.147 Dist. restrs. and SS energy: -327.600 (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: 403 Temperature: 1.050000 Total energy: -1837.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.449644 (E_RNA) where: Base-Base interactions energy: -1072.550 where: short stacking energy: -445.023 Base-Backbone interact. energy: 5.879 local terms energy: -453.778311 where: bonds (distance) C4'-P energy: -69.184 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -92.883 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -143.603 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1802.163077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.163077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.363077 (E_RNA) where: Base-Base interactions energy: -1033.944 where: short stacking energy: -412.716 Base-Backbone interact. energy: 1.115 local terms energy: -443.534524 where: bonds (distance) C4'-P energy: -67.360 bonds (distance) P-C4' energy: -71.188 flat angles C4'-P-C4' energy: -100.681 flat angles P-C4'-P energy: -71.205 tors. eta vs tors. theta energy: -133.101 Dist. restrs. and SS energy: -325.800 (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: 403 Temperature: 1.150000 Total energy: -1743.907322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.907322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.307322 (E_RNA) where: Base-Base interactions energy: -1016.479 where: short stacking energy: -412.630 Base-Backbone interact. energy: -0.565 local terms energy: -426.264091 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -77.526 flat angles C4'-P-C4' energy: -81.761 flat angles P-C4'-P energy: -51.430 tors. eta vs tors. theta energy: -140.833 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: 403 Temperature: 1.200000 Total energy: -1692.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.337844 (E_RNA) where: Base-Base interactions energy: -972.550 where: short stacking energy: -399.585 Base-Backbone interact. energy: 0.603 local terms energy: -398.390143 where: bonds (distance) C4'-P energy: -61.250 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -80.291 flat angles P-C4'-P energy: -61.892 tors. eta vs tors. theta energy: -126.693 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1616.728335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.728335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.528335 (E_RNA) where: Base-Base interactions energy: -912.742 where: short stacking energy: -348.797 Base-Backbone interact. energy: -1.716 local terms energy: -398.071018 where: bonds (distance) C4'-P energy: -74.606 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -60.119 tors. eta vs tors. theta energy: -121.141 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1522.089207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.089207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.089207 (E_RNA) where: Base-Base interactions energy: -869.520 where: short stacking energy: -337.879 Base-Backbone interact. energy: -1.328 local terms energy: -363.242113 where: bonds (distance) C4'-P energy: -61.027 bonds (distance) P-C4' energy: -68.005 flat angles C4'-P-C4' energy: -81.727 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -107.974 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: 403 Temperature: 1.350000 Total energy: -1378.640964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.640964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.040964 (E_RNA) where: Base-Base interactions energy: -741.624 where: short stacking energy: -304.264 Base-Backbone interact. energy: -1.063 local terms energy: -344.354242 where: bonds (distance) C4'-P energy: -68.358 bonds (distance) P-C4' energy: -59.710 flat angles C4'-P-C4' energy: -92.097 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -86.640 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: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2020.246820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.246820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.446820 (E_RNA) where: Base-Base interactions energy: -1162.228 where: short stacking energy: -485.107 Base-Backbone interact. energy: -1.112 local terms energy: -531.106411 where: bonds (distance) C4'-P energy: -90.480 bonds (distance) P-C4' energy: -86.661 flat angles C4'-P-C4' energy: -112.759 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -163.132 Dist. restrs. and SS energy: -325.800 (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: -1953.135205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.135205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.135205 (E_RNA) where: Base-Base interactions energy: -1136.635 where: short stacking energy: -474.438 Base-Backbone interact. energy: -2.566 local terms energy: -489.933861 where: bonds (distance) C4'-P energy: -75.245 bonds (distance) P-C4' energy: -84.975 flat angles C4'-P-C4' energy: -109.536 flat angles P-C4'-P energy: -68.779 tors. eta vs tors. theta energy: -151.399 Dist. restrs. and SS energy: -324.000 (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: 404 Temperature: 1.000000 Total energy: -1883.957123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.957123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.557123 (E_RNA) where: Base-Base interactions energy: -1078.483 where: short stacking energy: -434.038 Base-Backbone interact. energy: 1.078 local terms energy: -477.152130 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -90.968 flat angles C4'-P-C4' energy: -99.968 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -144.099 Dist. restrs. and SS energy: -329.400 (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: 404 Temperature: 1.050000 Total energy: -1803.422044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.422044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.022044 (E_RNA) where: Base-Base interactions energy: -1032.579 where: short stacking energy: -427.572 Base-Backbone interact. energy: 1.431 local terms energy: -451.874017 where: bonds (distance) C4'-P energy: -79.738 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -85.395 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -143.938 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1808.186828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.186828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.186828 (E_RNA) where: Base-Base interactions energy: -1031.437 where: short stacking energy: -414.176 Base-Backbone interact. energy: -0.741 local terms energy: -461.009051 where: bonds (distance) C4'-P energy: -85.414 bonds (distance) P-C4' energy: -82.033 flat angles C4'-P-C4' energy: -88.828 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -137.799 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: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1776.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.008063 (E_RNA) where: Base-Base interactions energy: -1030.781 where: short stacking energy: -427.323 Base-Backbone interact. energy: -1.038 local terms energy: -446.189837 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -66.858 flat angles C4'-P-C4' energy: -103.622 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -145.396 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1669.428401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.428401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.828401 (E_RNA) where: Base-Base interactions energy: -941.025 where: short stacking energy: -360.840 Base-Backbone interact. energy: -1.688 local terms energy: -399.115730 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -94.805 flat angles P-C4'-P energy: -48.370 tors. eta vs tors. theta energy: -124.939 Dist. restrs. and SS energy: -327.600 (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: 404 Temperature: 1.250000 Total energy: -1608.210687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.210687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.410687 (E_RNA) where: Base-Base interactions energy: -885.882 where: short stacking energy: -357.990 Base-Backbone interact. energy: 1.515 local terms energy: -407.043057 where: bonds (distance) C4'-P energy: -70.888 bonds (distance) P-C4' energy: -71.039 flat angles C4'-P-C4' energy: -78.413 flat angles P-C4'-P energy: -63.910 tors. eta vs tors. theta energy: -122.793 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1540.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.594779 (E_RNA) where: Base-Base interactions energy: -858.525 where: short stacking energy: -328.546 Base-Backbone interact. energy: -1.939 local terms energy: -392.130494 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -74.053 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -109.068 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: 404 Temperature: 1.350000 Total energy: -1373.868025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.868025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.868025 (E_RNA) where: Base-Base interactions energy: -722.608 where: short stacking energy: -275.402 Base-Backbone interact. energy: 0.244 local terms energy: -363.504353 where: bonds (distance) C4'-P energy: -75.580 bonds (distance) P-C4' energy: -76.125 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -86.921 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1990.747414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.747414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.947414 (E_RNA) where: Base-Base interactions energy: -1163.502 where: short stacking energy: -470.539 Base-Backbone interact. energy: -1.124 local terms energy: -500.321848 where: bonds (distance) C4'-P energy: -79.960 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -104.483 flat angles P-C4'-P energy: -70.765 tors. eta vs tors. theta energy: -162.824 Dist. restrs. and SS energy: -325.800 (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: 405 Temperature: 0.950000 Total energy: -1932.408762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.408762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.408762 (E_RNA) where: Base-Base interactions energy: -1099.838 where: short stacking energy: -441.671 Base-Backbone interact. energy: 1.952 local terms energy: -510.522384 where: bonds (distance) C4'-P energy: -88.144 bonds (distance) P-C4' energy: -96.546 flat angles C4'-P-C4' energy: -99.099 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -157.639 Dist. restrs. and SS energy: -324.000 (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: 405 Temperature: 1.000000 Total energy: -1882.820602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.820602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.020602 (E_RNA) where: Base-Base interactions energy: -1070.717 where: short stacking energy: -452.306 Base-Backbone interact. energy: 2.459 local terms energy: -488.762438 where: bonds (distance) C4'-P energy: -81.778 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -103.687 flat angles P-C4'-P energy: -61.273 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: -325.800 (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: 405 Temperature: 1.050000 Total energy: -1823.251034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.251034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.051034 (E_RNA) where: Base-Base interactions energy: -1065.687 where: short stacking energy: -423.842 Base-Backbone interact. energy: -3.085 local terms energy: -459.278460 where: bonds (distance) C4'-P energy: -84.934 bonds (distance) P-C4' energy: -79.948 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -61.645 tors. eta vs tors. theta energy: -133.459 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: 405 Temperature: 1.100000 Total energy: -1829.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.682346 (E_RNA) where: Base-Base interactions energy: -1044.178 where: short stacking energy: -443.153 Base-Backbone interact. energy: 1.311 local terms energy: -460.815370 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -99.443 flat angles P-C4'-P energy: -66.081 tors. eta vs tors. theta energy: -150.508 Dist. restrs. and SS energy: -325.800 (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: 405 Temperature: 1.150000 Total energy: -1785.315828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.315828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.515828 (E_RNA) where: Base-Base interactions energy: -1030.091 where: short stacking energy: -416.113 Base-Backbone interact. energy: -1.567 local terms energy: -445.857928 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -91.603 flat angles C4'-P-C4' energy: -90.560 flat angles P-C4'-P energy: -56.814 tors. eta vs tors. theta energy: -139.198 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: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1746.496957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.496957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.296957 (E_RNA) where: Base-Base interactions energy: -1004.007 where: short stacking energy: -389.679 Base-Backbone interact. energy: 2.601 local terms energy: -431.891422 where: bonds (distance) C4'-P energy: -66.365 bonds (distance) P-C4' energy: -83.783 flat angles C4'-P-C4' energy: -86.485 flat angles P-C4'-P energy: -58.979 tors. eta vs tors. theta energy: -136.279 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1648.076433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.076433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.876433 (E_RNA) where: Base-Base interactions energy: -888.906 where: short stacking energy: -374.980 Base-Backbone interact. energy: -0.497 local terms energy: -427.473842 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -78.431 flat angles C4'-P-C4' energy: -88.443 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -131.960 Dist. restrs. and SS energy: -331.200 (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: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1568.909413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.909413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.309413 (E_RNA) where: Base-Base interactions energy: -910.649 where: short stacking energy: -355.264 Base-Backbone interact. energy: -1.917 local terms energy: -364.743024 where: bonds (distance) C4'-P energy: -65.666 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -117.963 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1350.562888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.562888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.562888 (E_RNA) where: Base-Base interactions energy: -736.241 where: short stacking energy: -275.188 Base-Backbone interact. energy: -0.480 local terms energy: -343.842277 where: bonds (distance) C4'-P energy: -66.698 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -72.093 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -87.983 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: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1999.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.394894 (E_RNA) where: Base-Base interactions energy: -1137.824 where: short stacking energy: -477.132 Base-Backbone interact. energy: 1.062 local terms energy: -533.632604 where: bonds (distance) C4'-P energy: -97.666 bonds (distance) P-C4' energy: -85.145 flat angles C4'-P-C4' energy: -111.971 flat angles P-C4'-P energy: -69.922 tors. eta vs tors. theta energy: -168.929 Dist. restrs. and SS energy: -329.400 (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: 406 Temperature: 0.950000 Total energy: -1942.306745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.306745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.306745 (E_RNA) where: Base-Base interactions energy: -1109.477 where: short stacking energy: -453.427 Base-Backbone interact. energy: 0.213 local terms energy: -518.043016 where: bonds (distance) C4'-P energy: -87.726 bonds (distance) P-C4' energy: -89.238 flat angles C4'-P-C4' energy: -108.702 flat angles P-C4'-P energy: -80.054 tors. eta vs tors. theta energy: -152.323 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: 406 Temperature: 1.000000 Total energy: -1877.544601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.544601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.944601 (E_RNA) where: Base-Base interactions energy: -1052.914 where: short stacking energy: -429.694 Base-Backbone interact. energy: -2.074 local terms energy: -494.956698 where: bonds (distance) C4'-P energy: -92.185 bonds (distance) P-C4' energy: -91.392 flat angles C4'-P-C4' energy: -98.179 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -146.581 Dist. restrs. and SS energy: -327.600 (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: 406 Temperature: 1.050000 Total energy: -1857.022822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.022822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.822822 (E_RNA) where: Base-Base interactions energy: -1083.161 where: short stacking energy: -433.339 Base-Backbone interact. energy: -0.017 local terms energy: -469.644853 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -87.482 flat angles C4'-P-C4' energy: -103.177 flat angles P-C4'-P energy: -64.619 tors. eta vs tors. theta energy: -145.221 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: 406 Temperature: 1.100000 Total energy: -1807.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.965691 (E_RNA) where: Base-Base interactions energy: -1026.023 where: short stacking energy: -416.714 Base-Backbone interact. energy: -1.503 local terms energy: -470.439373 where: bonds (distance) C4'-P energy: -86.250 bonds (distance) P-C4' energy: -74.685 flat angles C4'-P-C4' energy: -99.683 flat angles P-C4'-P energy: -67.249 tors. eta vs tors. theta energy: -142.572 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: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1744.574347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.574347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.574347 (E_RNA) where: Base-Base interactions energy: -1024.204 where: short stacking energy: -404.808 Base-Backbone interact. energy: -1.659 local terms energy: -412.711440 where: bonds (distance) C4'-P energy: -88.389 bonds (distance) P-C4' energy: -77.160 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -125.692 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1749.319360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.319360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.519360 (E_RNA) where: Base-Base interactions energy: -999.407 where: short stacking energy: -409.216 Base-Backbone interact. energy: 4.344 local terms energy: -437.456706 where: bonds (distance) C4'-P energy: -58.991 bonds (distance) P-C4' energy: -82.210 flat angles C4'-P-C4' energy: -88.541 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -142.079 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: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1662.398125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.398125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.598125 (E_RNA) where: Base-Base interactions energy: -942.700 where: short stacking energy: -376.925 Base-Backbone interact. energy: -0.935 local terms energy: -401.963159 where: bonds (distance) C4'-P energy: -85.156 bonds (distance) P-C4' energy: -66.917 flat angles C4'-P-C4' energy: -75.631 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -119.198 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1574.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.473147 (E_RNA) where: Base-Base interactions energy: -869.665 where: short stacking energy: -344.236 Base-Backbone interact. energy: -2.039 local terms energy: -394.770002 where: bonds (distance) C4'-P energy: -76.860 bonds (distance) P-C4' energy: -76.904 flat angles C4'-P-C4' energy: -68.048 flat angles P-C4'-P energy: -66.182 tors. eta vs tors. theta energy: -106.776 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1441.904329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.904329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.504329 (E_RNA) where: Base-Base interactions energy: -791.502 where: short stacking energy: -314.127 Base-Backbone interact. energy: -1.058 local terms energy: -355.943714 where: bonds (distance) C4'-P energy: -66.483 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -77.504 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -95.137 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1988.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.533743 (E_RNA) where: Base-Base interactions energy: -1140.469 where: short stacking energy: -477.551 Base-Backbone interact. energy: 2.430 local terms energy: -537.494602 where: bonds (distance) C4'-P energy: -95.325 bonds (distance) P-C4' energy: -93.860 flat angles C4'-P-C4' energy: -105.722 flat angles P-C4'-P energy: -78.832 tors. eta vs tors. theta energy: -163.755 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: 407 Temperature: 0.950000 Total energy: -1941.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.477937 (E_RNA) where: Base-Base interactions energy: -1143.366 where: short stacking energy: -460.239 Base-Backbone interact. energy: -1.288 local terms energy: -477.823694 where: bonds (distance) C4'-P energy: -87.551 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -98.021 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -148.601 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: 407 Temperature: 1.000000 Total energy: -1865.483169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.483169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.883169 (E_RNA) where: Base-Base interactions energy: -1091.713 where: short stacking energy: -442.360 Base-Backbone interact. energy: 0.118 local terms energy: -446.288539 where: bonds (distance) C4'-P energy: -61.955 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -59.940 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: -327.600 (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: 407 Temperature: 1.050000 Total energy: -1836.376141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.376141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.776141 (E_RNA) where: Base-Base interactions energy: -1049.477 where: short stacking energy: -433.585 Base-Backbone interact. energy: -3.024 local terms energy: -465.275417 where: bonds (distance) C4'-P energy: -87.283 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -94.228 flat angles P-C4'-P energy: -69.025 tors. eta vs tors. theta energy: -138.818 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1810.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.826671 (E_RNA) where: Base-Base interactions energy: -1033.758 where: short stacking energy: -418.738 Base-Backbone interact. energy: -1.265 local terms energy: -456.804101 where: bonds (distance) C4'-P energy: -86.977 bonds (distance) P-C4' energy: -90.306 flat angles C4'-P-C4' energy: -86.417 flat angles P-C4'-P energy: -56.982 tors. eta vs tors. theta energy: -136.122 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1788.909644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.909644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.309644 (E_RNA) where: Base-Base interactions energy: -1031.518 where: short stacking energy: -418.071 Base-Backbone interact. energy: 0.781 local terms energy: -439.572595 where: bonds (distance) C4'-P energy: -88.265 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -95.567 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -131.996 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1709.500864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.500864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.300864 (E_RNA) where: Base-Base interactions energy: -978.398 where: short stacking energy: -388.081 Base-Backbone interact. energy: -1.739 local terms energy: -416.164521 where: bonds (distance) C4'-P energy: -72.801 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -98.267 flat angles P-C4'-P energy: -61.570 tors. eta vs tors. theta energy: -133.815 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1621.463743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.463743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.463743 (E_RNA) where: Base-Base interactions energy: -900.773 where: short stacking energy: -354.558 Base-Backbone interact. energy: -1.255 local terms energy: -413.435012 where: bonds (distance) C4'-P energy: -80.294 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -87.910 flat angles P-C4'-P energy: -47.124 tors. eta vs tors. theta energy: -129.443 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1619.016696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.016696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.216696 (E_RNA) where: Base-Base interactions energy: -908.256 where: short stacking energy: -369.217 Base-Backbone interact. energy: 0.585 local terms energy: -403.545201 where: bonds (distance) C4'-P energy: -67.319 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -83.561 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -121.625 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: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1414.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.787054 (E_RNA) where: Base-Base interactions energy: -772.262 where: short stacking energy: -319.165 Base-Backbone interact. energy: 3.841 local terms energy: -361.365707 where: bonds (distance) C4'-P energy: -72.262 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -78.321 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -85.820 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2005.650746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.650746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.050746 (E_RNA) where: Base-Base interactions energy: -1157.897 where: short stacking energy: -483.140 Base-Backbone interact. energy: -1.611 local terms energy: -527.542455 where: bonds (distance) C4'-P energy: -91.061 bonds (distance) P-C4' energy: -94.423 flat angles C4'-P-C4' energy: -106.598 flat angles P-C4'-P energy: -67.543 tors. eta vs tors. theta energy: -167.918 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1932.145645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.145645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.345645 (E_RNA) where: Base-Base interactions energy: -1120.286 where: short stacking energy: -468.769 Base-Backbone interact. energy: -0.472 local terms energy: -494.588125 where: bonds (distance) C4'-P energy: -80.373 bonds (distance) P-C4' energy: -84.265 flat angles C4'-P-C4' energy: -97.740 flat angles P-C4'-P energy: -75.138 tors. eta vs tors. theta energy: -157.072 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: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1882.448879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.448879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.848879 (E_RNA) where: Base-Base interactions energy: -1065.318 where: short stacking energy: -432.840 Base-Backbone interact. energy: 0.138 local terms energy: -498.669009 where: bonds (distance) C4'-P energy: -86.865 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -103.933 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -149.542 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1845.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.577060 (E_RNA) where: Base-Base interactions energy: -1056.938 where: short stacking energy: -444.704 Base-Backbone interact. energy: -1.665 local terms energy: -467.973317 where: bonds (distance) C4'-P energy: -84.265 bonds (distance) P-C4' energy: -89.908 flat angles C4'-P-C4' energy: -91.062 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -147.083 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1815.621356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.621356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.221356 (E_RNA) where: Base-Base interactions energy: -1063.261 where: short stacking energy: -439.134 Base-Backbone interact. energy: 4.889 local terms energy: -436.849194 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -81.549 flat angles C4'-P-C4' energy: -98.677 flat angles P-C4'-P energy: -58.966 tors. eta vs tors. theta energy: -136.013 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: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1779.525214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.525214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.925214 (E_RNA) where: Base-Base interactions energy: -1039.806 where: short stacking energy: -432.487 Base-Backbone interact. energy: 1.596 local terms energy: -440.715629 where: bonds (distance) C4'-P energy: -77.450 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -92.368 flat angles P-C4'-P energy: -68.734 tors. eta vs tors. theta energy: -142.544 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: 408 Temperature: 1.200000 Total energy: -1769.639743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.639743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.439743 (E_RNA) where: Base-Base interactions energy: -1023.768 where: short stacking energy: -412.035 Base-Backbone interact. energy: -1.610 local terms energy: -440.061064 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -90.326 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -54.551 tors. eta vs tors. theta energy: -136.748 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1622.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.982605 (E_RNA) where: Base-Base interactions energy: -907.245 where: short stacking energy: -354.473 Base-Backbone interact. energy: -1.394 local terms energy: -409.344060 where: bonds (distance) C4'-P energy: -79.633 bonds (distance) P-C4' energy: -77.696 flat angles C4'-P-C4' energy: -76.654 flat angles P-C4'-P energy: -53.070 tors. eta vs tors. theta energy: -122.290 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1627.035572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.035572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.035572 (E_RNA) where: Base-Base interactions energy: -923.028 where: short stacking energy: -374.648 Base-Backbone interact. energy: -0.052 local terms energy: -379.955109 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -68.405 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -60.197 tors. eta vs tors. theta energy: -119.677 Dist. restrs. and SS energy: -324.000 (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: 408 Temperature: 1.350000 Total energy: -1408.517529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.517529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.117529 (E_RNA) where: Base-Base interactions energy: -766.120 where: short stacking energy: -297.993 Base-Backbone interact. energy: 0.859 local terms energy: -358.856700 where: bonds (distance) C4'-P energy: -66.459 bonds (distance) P-C4' energy: -76.542 flat angles C4'-P-C4' energy: -87.761 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -83.817 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2004.693216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.693216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.093216 (E_RNA) where: Base-Base interactions energy: -1148.477 where: short stacking energy: -484.742 Base-Backbone interact. energy: -1.500 local terms energy: -518.116144 where: bonds (distance) C4'-P energy: -95.660 bonds (distance) P-C4' energy: -85.077 flat angles C4'-P-C4' energy: -106.238 flat angles P-C4'-P energy: -66.771 tors. eta vs tors. theta energy: -164.371 Dist. restrs. and SS energy: -336.600 (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: 409 Temperature: 0.950000 Total energy: -1900.466512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.466512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.466512 (E_RNA) where: Base-Base interactions energy: -1098.945 where: short stacking energy: -456.498 Base-Backbone interact. energy: 0.365 local terms energy: -486.887085 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -89.441 flat angles C4'-P-C4' energy: -94.797 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -148.499 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1931.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.492040 (E_RNA) where: Base-Base interactions energy: -1107.348 where: short stacking energy: -448.060 Base-Backbone interact. energy: 3.042 local terms energy: -501.185925 where: bonds (distance) C4'-P energy: -94.929 bonds (distance) P-C4' energy: -73.222 flat angles C4'-P-C4' energy: -104.736 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -153.464 Dist. restrs. and SS energy: -325.800 (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: 409 Temperature: 1.050000 Total energy: -1847.159007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.159007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.359007 (E_RNA) where: Base-Base interactions energy: -1056.376 where: short stacking energy: -434.909 Base-Backbone interact. energy: 0.729 local terms energy: -474.711705 where: bonds (distance) C4'-P energy: -84.872 bonds (distance) P-C4' energy: -75.109 flat angles C4'-P-C4' energy: -93.673 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -147.393 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1834.206487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.206487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.806487 (E_RNA) where: Base-Base interactions energy: -1064.771 where: short stacking energy: -438.394 Base-Backbone interact. energy: -0.537 local terms energy: -448.498363 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -85.170 flat angles C4'-P-C4' energy: -102.461 flat angles P-C4'-P energy: -64.855 tors. eta vs tors. theta energy: -141.677 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1780.987010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.987010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.387010 (E_RNA) where: Base-Base interactions energy: -1020.160 where: short stacking energy: -418.330 Base-Backbone interact. energy: 0.869 local terms energy: -434.095724 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -88.023 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -146.162 Dist. restrs. and SS energy: -327.600 (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: 409 Temperature: 1.200000 Total energy: -1751.665656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.665656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.265656 (E_RNA) where: Base-Base interactions energy: -1002.910 where: short stacking energy: -409.864 Base-Backbone interact. energy: -0.460 local terms energy: -427.895145 where: bonds (distance) C4'-P energy: -78.398 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -83.635 flat angles P-C4'-P energy: -54.789 tors. eta vs tors. theta energy: -137.731 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1618.111524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.111524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.311524 (E_RNA) where: Base-Base interactions energy: -926.412 where: short stacking energy: -350.997 Base-Backbone interact. energy: 0.341 local terms energy: -384.240838 where: bonds (distance) C4'-P energy: -64.898 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -80.209 flat angles P-C4'-P energy: -53.499 tors. eta vs tors. theta energy: -111.387 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1614.377342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.377342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.777342 (E_RNA) where: Base-Base interactions energy: -888.352 where: short stacking energy: -349.422 Base-Backbone interact. energy: -0.539 local terms energy: -406.885981 where: bonds (distance) C4'-P energy: -72.786 bonds (distance) P-C4' energy: -68.025 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -46.763 tors. eta vs tors. theta energy: -128.411 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1389.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.261467 (E_RNA) where: Base-Base interactions energy: -790.420 where: short stacking energy: -300.625 Base-Backbone interact. energy: 1.982 local terms energy: -327.822790 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -75.307 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -81.668 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1995.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.823314 (E_RNA) where: Base-Base interactions energy: -1143.419 where: short stacking energy: -487.558 Base-Backbone interact. energy: -0.787 local terms energy: -516.616371 where: bonds (distance) C4'-P energy: -85.478 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -106.248 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -159.601 Dist. restrs. and SS energy: -334.800 (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: 410 Temperature: 0.950000 Total energy: -1895.051940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.051940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.851940 (E_RNA) where: Base-Base interactions energy: -1096.790 where: short stacking energy: -452.196 Base-Backbone interact. energy: 1.290 local terms energy: -468.351849 where: bonds (distance) C4'-P energy: -70.227 bonds (distance) P-C4' energy: -78.753 flat angles C4'-P-C4' energy: -100.980 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -149.683 Dist. restrs. and SS energy: -331.200 (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: 410 Temperature: 1.000000 Total energy: -1912.911168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.911168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.311168 (E_RNA) where: Base-Base interactions energy: -1119.480 where: short stacking energy: -452.593 Base-Backbone interact. energy: -1.800 local terms energy: -473.031232 where: bonds (distance) C4'-P energy: -79.841 bonds (distance) P-C4' energy: -71.606 flat angles C4'-P-C4' energy: -103.322 flat angles P-C4'-P energy: -66.511 tors. eta vs tors. theta energy: -151.751 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1832.482161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.482161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.482161 (E_RNA) where: Base-Base interactions energy: -1042.713 where: short stacking energy: -440.087 Base-Backbone interact. energy: -0.116 local terms energy: -465.653692 where: bonds (distance) C4'-P energy: -81.368 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -100.936 flat angles P-C4'-P energy: -67.370 tors. eta vs tors. theta energy: -146.905 Dist. restrs. and SS energy: -324.000 (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: 410 Temperature: 1.100000 Total energy: -1822.174249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.574249 (E_RNA) where: Base-Base interactions energy: -1028.056 where: short stacking energy: -431.485 Base-Backbone interact. energy: -3.015 local terms energy: -454.502929 where: bonds (distance) C4'-P energy: -64.233 bonds (distance) P-C4' energy: -77.521 flat angles C4'-P-C4' energy: -101.568 flat angles P-C4'-P energy: -66.257 tors. eta vs tors. theta energy: -144.924 Dist. restrs. and SS energy: -336.600 (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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1726.042927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.042927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.842927 (E_RNA) where: Base-Base interactions energy: -954.519 where: short stacking energy: -392.856 Base-Backbone interact. energy: -3.690 local terms energy: -454.634004 where: bonds (distance) C4'-P energy: -78.898 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -88.708 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -127.994 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1780.921846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.921846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.521846 (E_RNA) where: Base-Base interactions energy: -995.023 where: short stacking energy: -417.521 Base-Backbone interact. energy: 0.366 local terms energy: -456.864906 where: bonds (distance) C4'-P energy: -84.133 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -151.125 Dist. restrs. and SS energy: -329.400 (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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1623.237263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.237263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.637263 (E_RNA) where: Base-Base interactions energy: -935.868 where: short stacking energy: -351.879 Base-Backbone interact. energy: 0.828 local terms energy: -387.597275 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -84.810 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -128.489 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1623.052259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.052259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.652259 (E_RNA) where: Base-Base interactions energy: -937.299 where: short stacking energy: -374.678 Base-Backbone interact. energy: 1.497 local terms energy: -384.850141 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -53.313 tors. eta vs tors. theta energy: -109.650 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1307.757035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.757035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.557035 (E_RNA) where: Base-Base interactions energy: -723.577 where: short stacking energy: -276.210 Base-Backbone interact. energy: 0.910 local terms energy: -307.889545 where: bonds (distance) C4'-P energy: -59.489 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -75.090 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1987.626977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.626977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.426977 (E_RNA) where: Base-Base interactions energy: -1154.492 where: short stacking energy: -482.821 Base-Backbone interact. energy: -0.332 local terms energy: -501.602758 where: bonds (distance) C4'-P energy: -82.555 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -97.534 flat angles P-C4'-P energy: -72.515 tors. eta vs tors. theta energy: -165.145 Dist. restrs. and SS energy: -331.200 (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: 411 Temperature: 0.950000 Total energy: -1933.261981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.261981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.661981 (E_RNA) where: Base-Base interactions energy: -1107.030 where: short stacking energy: -463.678 Base-Backbone interact. energy: -2.225 local terms energy: -496.407033 where: bonds (distance) C4'-P energy: -79.721 bonds (distance) P-C4' energy: -79.815 flat angles C4'-P-C4' energy: -105.432 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: -157.388 Dist. restrs. and SS energy: -327.600 (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: -1878.801091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.801091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.001091 (E_RNA) where: Base-Base interactions energy: -1067.501 where: short stacking energy: -439.947 Base-Backbone interact. energy: -0.156 local terms energy: -476.343757 where: bonds (distance) C4'-P energy: -87.219 bonds (distance) P-C4' energy: -71.241 flat angles C4'-P-C4' energy: -93.067 flat angles P-C4'-P energy: -76.831 tors. eta vs tors. theta energy: -147.985 Dist. restrs. and SS energy: -334.800 (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: 411 Temperature: 1.050000 Total energy: -1842.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.136565 (E_RNA) where: Base-Base interactions energy: -1065.081 where: short stacking energy: -433.264 Base-Backbone interact. energy: -1.388 local terms energy: -462.667630 where: bonds (distance) C4'-P energy: -74.798 bonds (distance) P-C4' energy: -93.196 flat angles C4'-P-C4' energy: -83.629 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -147.371 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1820.059222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.059222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.459222 (E_RNA) where: Base-Base interactions energy: -1041.755 where: short stacking energy: -426.159 Base-Backbone interact. energy: -2.099 local terms energy: -466.604799 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -92.214 flat angles C4'-P-C4' energy: -93.514 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -136.274 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1804.398117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.398117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.198117 (E_RNA) where: Base-Base interactions energy: -1033.933 where: short stacking energy: -418.125 Base-Backbone interact. energy: -0.752 local terms energy: -438.513764 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -76.049 flat angles C4'-P-C4' energy: -100.809 flat angles P-C4'-P energy: -52.714 tors. eta vs tors. theta energy: -147.757 Dist. restrs. and SS energy: -331.200 (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: 411 Temperature: 1.200000 Total energy: -1714.262492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.262492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.262492 (E_RNA) where: Base-Base interactions energy: -982.323 where: short stacking energy: -380.985 Base-Backbone interact. energy: 5.850 local terms energy: -422.789096 where: bonds (distance) C4'-P energy: -75.589 bonds (distance) P-C4' energy: -77.498 flat angles C4'-P-C4' energy: -86.097 flat angles P-C4'-P energy: -49.015 tors. eta vs tors. theta energy: -134.589 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1658.853664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.853664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.853664 (E_RNA) where: Base-Base interactions energy: -926.709 where: short stacking energy: -376.964 Base-Backbone interact. energy: 10.959 local terms energy: -446.103199 where: bonds (distance) C4'-P energy: -79.984 bonds (distance) P-C4' energy: -85.748 flat angles C4'-P-C4' energy: -95.563 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -133.300 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1567.187471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.187471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.787471 (E_RNA) where: Base-Base interactions energy: -883.641 where: short stacking energy: -350.055 Base-Backbone interact. energy: 1.425 local terms energy: -373.571427 where: bonds (distance) C4'-P energy: -71.675 bonds (distance) P-C4' energy: -75.344 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -52.042 tors. eta vs tors. theta energy: -104.793 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1406.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.003344 (E_RNA) where: Base-Base interactions energy: -750.311 where: short stacking energy: -303.670 Base-Backbone interact. energy: 0.012 local terms energy: -364.703916 where: bonds (distance) C4'-P energy: -71.597 bonds (distance) P-C4' energy: -73.504 flat angles C4'-P-C4' energy: -75.098 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -89.470 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1996.926622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.926622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.326622 (E_RNA) where: Base-Base interactions energy: -1147.921 where: short stacking energy: -477.397 Base-Backbone interact. energy: -1.431 local terms energy: -519.974241 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -93.900 flat angles C4'-P-C4' energy: -106.796 flat angles P-C4'-P energy: -65.809 tors. eta vs tors. theta energy: -161.636 Dist. restrs. and SS energy: -327.600 (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: 412 Temperature: 0.950000 Total energy: -1955.776612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.776612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.176612 (E_RNA) where: Base-Base interactions energy: -1141.829 where: short stacking energy: -480.302 Base-Backbone interact. energy: -1.170 local terms energy: -494.177596 where: bonds (distance) C4'-P energy: -83.077 bonds (distance) P-C4' energy: -87.196 flat angles C4'-P-C4' energy: -97.227 flat angles P-C4'-P energy: -71.925 tors. eta vs tors. theta energy: -154.753 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: 412 Temperature: 1.000000 Total energy: -1892.621426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.621426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.021426 (E_RNA) where: Base-Base interactions energy: -1089.974 where: short stacking energy: -452.831 Base-Backbone interact. energy: 0.410 local terms energy: -484.457450 where: bonds (distance) C4'-P energy: -92.008 bonds (distance) P-C4' energy: -79.130 flat angles C4'-P-C4' energy: -91.308 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -153.267 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1835.450063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.450063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.250063 (E_RNA) where: Base-Base interactions energy: -1059.599 where: short stacking energy: -424.510 Base-Backbone interact. energy: -1.288 local terms energy: -452.362355 where: bonds (distance) C4'-P energy: -81.445 bonds (distance) P-C4' energy: -75.343 flat angles C4'-P-C4' energy: -95.129 flat angles P-C4'-P energy: -63.102 tors. eta vs tors. theta energy: -137.344 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: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1826.052993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.052993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.852993 (E_RNA) where: Base-Base interactions energy: -1036.240 where: short stacking energy: -427.539 Base-Backbone interact. energy: 2.753 local terms energy: -461.365826 where: bonds (distance) C4'-P energy: -81.622 bonds (distance) P-C4' energy: -86.481 flat angles C4'-P-C4' energy: -93.289 flat angles P-C4'-P energy: -58.063 tors. eta vs tors. theta energy: -141.911 Dist. restrs. and SS energy: -331.200 (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: 412 Temperature: 1.150000 Total energy: -1752.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.078405 (E_RNA) where: Base-Base interactions energy: -1006.927 where: short stacking energy: -395.773 Base-Backbone interact. energy: -2.108 local terms energy: -421.042966 where: bonds (distance) C4'-P energy: -75.613 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -53.650 tors. eta vs tors. theta energy: -131.980 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1708.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.272352 (E_RNA) where: Base-Base interactions energy: -964.763 where: short stacking energy: -375.924 Base-Backbone interact. energy: 1.501 local terms energy: -430.010262 where: bonds (distance) C4'-P energy: -75.436 bonds (distance) P-C4' energy: -76.018 flat angles C4'-P-C4' energy: -92.336 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -127.233 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1623.653992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.653992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.453992 (E_RNA) where: Base-Base interactions energy: -952.189 where: short stacking energy: -355.749 Base-Backbone interact. energy: 0.628 local terms energy: -394.893037 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -76.684 flat angles C4'-P-C4' energy: -82.988 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -128.553 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: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1557.926611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.926611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.726611 (E_RNA) where: Base-Base interactions energy: -856.085 where: short stacking energy: -331.388 Base-Backbone interact. energy: -0.151 local terms energy: -388.491069 where: bonds (distance) C4'-P energy: -79.922 bonds (distance) P-C4' energy: -79.397 flat angles C4'-P-C4' energy: -80.274 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -106.976 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: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1382.234382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.234382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.434382 (E_RNA) where: Base-Base interactions energy: -738.290 where: short stacking energy: -276.970 Base-Backbone interact. energy: -0.037 local terms energy: -354.107506 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -77.228 flat angles C4'-P-C4' energy: -76.435 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -82.957 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1996.872938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.872938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.472938 (E_RNA) where: Base-Base interactions energy: -1148.061 where: short stacking energy: -471.385 Base-Backbone interact. energy: 0.863 local terms energy: -520.274718 where: bonds (distance) C4'-P energy: -89.850 bonds (distance) P-C4' energy: -85.245 flat angles C4'-P-C4' energy: -102.878 flat angles P-C4'-P energy: -75.086 tors. eta vs tors. theta energy: -167.215 Dist. restrs. and SS energy: -329.400 (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: 413 Temperature: 0.950000 Total energy: -1952.517919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.517919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.117919 (E_RNA) where: Base-Base interactions energy: -1137.723 where: short stacking energy: -472.855 Base-Backbone interact. energy: 3.265 local terms energy: -497.659756 where: bonds (distance) C4'-P energy: -87.237 bonds (distance) P-C4' energy: -80.764 flat angles C4'-P-C4' energy: -109.780 flat angles P-C4'-P energy: -65.306 tors. eta vs tors. theta energy: -154.572 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1937.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.621166 (E_RNA) where: Base-Base interactions energy: -1107.787 where: short stacking energy: -467.634 Base-Backbone interact. energy: -0.468 local terms energy: -508.366024 where: bonds (distance) C4'-P energy: -93.083 bonds (distance) P-C4' energy: -89.837 flat angles C4'-P-C4' energy: -98.216 flat angles P-C4'-P energy: -70.339 tors. eta vs tors. theta energy: -156.891 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1823.046005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.046005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.246005 (E_RNA) where: Base-Base interactions energy: -1056.000 where: short stacking energy: -424.742 Base-Backbone interact. energy: 0.476 local terms energy: -450.722885 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -68.415 flat angles C4'-P-C4' energy: -101.309 flat angles P-C4'-P energy: -70.205 tors. eta vs tors. theta energy: -136.661 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1821.019083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.019083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.619083 (E_RNA) where: Base-Base interactions energy: -1027.842 where: short stacking energy: -402.590 Base-Backbone interact. energy: -0.723 local terms energy: -481.053434 where: bonds (distance) C4'-P energy: -84.534 bonds (distance) P-C4' energy: -78.852 flat angles C4'-P-C4' energy: -97.529 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -153.065 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1770.924881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.924881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.324881 (E_RNA) where: Base-Base interactions energy: -1024.075 where: short stacking energy: -417.555 Base-Backbone interact. energy: 0.322 local terms energy: -446.571143 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -101.615 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -129.392 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1735.345338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.345338 (E_RNA) where: Base-Base interactions energy: -983.106 where: short stacking energy: -389.450 Base-Backbone interact. energy: -0.948 local terms energy: -427.291146 where: bonds (distance) C4'-P energy: -68.860 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -94.358 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -132.854 Dist. restrs. and SS energy: -324.000 (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: 413 Temperature: 1.250000 Total energy: -1607.952435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.952435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.152435 (E_RNA) where: Base-Base interactions energy: -902.374 where: short stacking energy: -343.946 Base-Backbone interact. energy: -1.993 local terms energy: -404.785378 where: bonds (distance) C4'-P energy: -80.071 bonds (distance) P-C4' energy: -77.195 flat angles C4'-P-C4' energy: -81.634 flat angles P-C4'-P energy: -60.016 tors. eta vs tors. theta energy: -105.869 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1584.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.334027 (E_RNA) where: Base-Base interactions energy: -868.060 where: short stacking energy: -348.836 Base-Backbone interact. energy: 2.385 local terms energy: -400.659534 where: bonds (distance) C4'-P energy: -82.260 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -84.027 flat angles P-C4'-P energy: -41.880 tors. eta vs tors. theta energy: -119.150 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1358.718004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.718004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.318004 (E_RNA) where: Base-Base interactions energy: -742.336 where: short stacking energy: -291.448 Base-Backbone interact. energy: 1.816 local terms energy: -342.798342 where: bonds (distance) C4'-P energy: -69.493 bonds (distance) P-C4' energy: -76.773 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -49.432 tors. eta vs tors. theta energy: -80.893 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1996.230621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.230621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.030621 (E_RNA) where: Base-Base interactions energy: -1141.867 where: short stacking energy: -481.732 Base-Backbone interact. energy: -1.039 local terms energy: -531.124958 where: bonds (distance) C4'-P energy: -93.743 bonds (distance) P-C4' energy: -87.661 flat angles C4'-P-C4' energy: -110.153 flat angles P-C4'-P energy: -77.528 tors. eta vs tors. theta energy: -162.040 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1979.422433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.422433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.622433 (E_RNA) where: Base-Base interactions energy: -1158.095 where: short stacking energy: -485.927 Base-Backbone interact. energy: -0.631 local terms energy: -503.895808 where: bonds (distance) C4'-P energy: -71.962 bonds (distance) P-C4' energy: -84.636 flat angles C4'-P-C4' energy: -107.409 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -165.037 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1922.386689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.386689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.586689 (E_RNA) where: Base-Base interactions energy: -1119.865 where: short stacking energy: -461.361 Base-Backbone interact. energy: -0.498 local terms energy: -485.223615 where: bonds (distance) C4'-P energy: -84.889 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -93.880 flat angles P-C4'-P energy: -62.962 tors. eta vs tors. theta energy: -160.492 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1803.732118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.732118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.932118 (E_RNA) where: Base-Base interactions energy: -1031.614 where: short stacking energy: -424.254 Base-Backbone interact. energy: 0.727 local terms energy: -465.044964 where: bonds (distance) C4'-P energy: -80.090 bonds (distance) P-C4' energy: -91.877 flat angles C4'-P-C4' energy: -93.162 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -134.965 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: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1856.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.765033 (E_RNA) where: Base-Base interactions energy: -1062.107 where: short stacking energy: -429.158 Base-Backbone interact. energy: -2.400 local terms energy: -470.257333 where: bonds (distance) C4'-P energy: -75.585 bonds (distance) P-C4' energy: -84.694 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -64.595 tors. eta vs tors. theta energy: -145.117 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1791.850025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.850025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.650025 (E_RNA) where: Base-Base interactions energy: -1019.704 where: short stacking energy: -428.494 Base-Backbone interact. energy: -0.289 local terms energy: -449.656920 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -75.859 flat angles C4'-P-C4' energy: -92.051 flat angles P-C4'-P energy: -59.362 tors. eta vs tors. theta energy: -152.688 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: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1733.205794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.205794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.005794 (E_RNA) where: Base-Base interactions energy: -987.154 where: short stacking energy: -402.200 Base-Backbone interact. energy: 1.188 local terms energy: -434.040228 where: bonds (distance) C4'-P energy: -82.078 bonds (distance) P-C4' energy: -71.045 flat angles C4'-P-C4' energy: -84.820 flat angles P-C4'-P energy: -63.876 tors. eta vs tors. theta energy: -132.220 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1558.936090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.936090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.936090 (E_RNA) where: Base-Base interactions energy: -876.395 where: short stacking energy: -331.946 Base-Backbone interact. energy: 0.931 local terms energy: -395.471913 where: bonds (distance) C4'-P energy: -77.425 bonds (distance) P-C4' energy: -67.917 flat angles C4'-P-C4' energy: -89.635 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -101.351 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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1536.925417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.925417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.525417 (E_RNA) where: Base-Base interactions energy: -857.776 where: short stacking energy: -342.518 Base-Backbone interact. energy: 5.244 local terms energy: -372.993701 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -76.980 flat angles C4'-P-C4' energy: -80.855 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -112.494 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1305.702439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.702439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.702439 (E_RNA) where: Base-Base interactions energy: -717.441 where: short stacking energy: -289.541 Base-Backbone interact. energy: 1.259 local terms energy: -319.520694 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -80.109 flat angles P-C4'-P energy: -47.293 tors. eta vs tors. theta energy: -73.828 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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1990.818368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.818368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.818368 (E_RNA) where: Base-Base interactions energy: -1147.258 where: short stacking energy: -480.182 Base-Backbone interact. energy: 0.779 local terms energy: -520.338883 where: bonds (distance) C4'-P energy: -78.315 bonds (distance) P-C4' energy: -93.068 flat angles C4'-P-C4' energy: -114.335 flat angles P-C4'-P energy: -77.400 tors. eta vs tors. theta energy: -157.221 Dist. restrs. and SS energy: -324.000 (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: 415 Temperature: 0.950000 Total energy: -1960.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.766393 (E_RNA) where: Base-Base interactions energy: -1151.749 where: short stacking energy: -485.575 Base-Backbone interact. energy: -0.462 local terms energy: -495.554869 where: bonds (distance) C4'-P energy: -84.072 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -92.159 flat angles P-C4'-P energy: -66.187 tors. eta vs tors. theta energy: -164.275 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: 415 Temperature: 1.000000 Total energy: -1896.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.466737 (E_RNA) where: Base-Base interactions energy: -1094.632 where: short stacking energy: -451.885 Base-Backbone interact. energy: -1.114 local terms energy: -474.721200 where: bonds (distance) C4'-P energy: -82.056 bonds (distance) P-C4' energy: -78.498 flat angles C4'-P-C4' energy: -92.858 flat angles P-C4'-P energy: -65.583 tors. eta vs tors. theta energy: -155.726 Dist. restrs. and SS energy: -325.800 (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: 415 Temperature: 1.050000 Total energy: -1868.604089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.604089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.804089 (E_RNA) where: Base-Base interactions energy: -1075.151 where: short stacking energy: -440.077 Base-Backbone interact. energy: -0.751 local terms energy: -457.902461 where: bonds (distance) C4'-P energy: -67.268 bonds (distance) P-C4' energy: -85.995 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -62.997 tors. eta vs tors. theta energy: -144.507 Dist. restrs. and SS energy: -334.800 (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: 415 Temperature: 1.100000 Total energy: -1833.374045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.374045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.174045 (E_RNA) where: Base-Base interactions energy: -1039.696 where: short stacking energy: -443.379 Base-Backbone interact. energy: -0.588 local terms energy: -470.889444 where: bonds (distance) C4'-P energy: -92.180 bonds (distance) P-C4' energy: -75.303 flat angles C4'-P-C4' energy: -90.336 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -152.019 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1822.034169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.034169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.834169 (E_RNA) where: Base-Base interactions energy: -1064.287 where: short stacking energy: -440.182 Base-Backbone interact. energy: -0.851 local terms energy: -434.696084 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -73.567 flat angles C4'-P-C4' energy: -89.602 flat angles P-C4'-P energy: -53.754 tors. eta vs tors. theta energy: -146.952 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1743.603407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.603407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.803407 (E_RNA) where: Base-Base interactions energy: -1030.755 where: short stacking energy: -406.358 Base-Backbone interact. energy: 1.817 local terms energy: -406.866084 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -80.603 flat angles C4'-P-C4' energy: -95.101 flat angles P-C4'-P energy: -54.906 tors. eta vs tors. theta energy: -131.767 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1568.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.854076 (E_RNA) where: Base-Base interactions energy: -898.527 where: short stacking energy: -352.356 Base-Backbone interact. energy: -0.798 local terms energy: -364.528779 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -68.714 flat angles C4'-P-C4' energy: -78.729 flat angles P-C4'-P energy: -58.363 tors. eta vs tors. theta energy: -99.715 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1559.695324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.695324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.495324 (E_RNA) where: Base-Base interactions energy: -866.677 where: short stacking energy: -340.191 Base-Backbone interact. energy: 0.024 local terms energy: -397.841848 where: bonds (distance) C4'-P energy: -62.172 bonds (distance) P-C4' energy: -72.979 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -71.958 tors. eta vs tors. theta energy: -105.536 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1314.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.312933 (E_RNA) where: Base-Base interactions energy: -704.060 where: short stacking energy: -284.857 Base-Backbone interact. energy: -1.441 local terms energy: -345.811366 where: bonds (distance) C4'-P energy: -76.587 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -81.758 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1981.100184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.100184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.700184 (E_RNA) where: Base-Base interactions energy: -1146.986 where: short stacking energy: -491.922 Base-Backbone interact. energy: -1.358 local terms energy: -512.356494 where: bonds (distance) C4'-P energy: -89.760 bonds (distance) P-C4' energy: -81.723 flat angles C4'-P-C4' energy: -105.232 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -164.213 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1953.795588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.795588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.595588 (E_RNA) where: Base-Base interactions energy: -1143.884 where: short stacking energy: -490.708 Base-Backbone interact. energy: -2.904 local terms energy: -484.807621 where: bonds (distance) C4'-P energy: -87.606 bonds (distance) P-C4' energy: -73.242 flat angles C4'-P-C4' energy: -100.078 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -149.732 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1900.036591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.036591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.636591 (E_RNA) where: Base-Base interactions energy: -1112.567 where: short stacking energy: -448.656 Base-Backbone interact. energy: -0.598 local terms energy: -466.470776 where: bonds (distance) C4'-P energy: -78.170 bonds (distance) P-C4' energy: -77.728 flat angles C4'-P-C4' energy: -99.849 flat angles P-C4'-P energy: -65.815 tors. eta vs tors. theta energy: -144.909 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1886.844494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.844494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.644494 (E_RNA) where: Base-Base interactions energy: -1071.239 where: short stacking energy: -464.674 Base-Backbone interact. energy: -1.155 local terms energy: -492.250256 where: bonds (distance) C4'-P energy: -89.041 bonds (distance) P-C4' energy: -84.010 flat angles C4'-P-C4' energy: -103.915 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -156.762 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: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1848.793604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.793604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.193604 (E_RNA) where: Base-Base interactions energy: -1047.944 where: short stacking energy: -430.833 Base-Backbone interact. energy: -1.347 local terms energy: -480.902483 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -86.677 flat angles C4'-P-C4' energy: -100.145 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -153.395 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1771.197199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.197199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.597199 (E_RNA) where: Base-Base interactions energy: -1037.075 where: short stacking energy: -407.673 Base-Backbone interact. energy: -2.212 local terms energy: -422.311044 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -67.011 flat angles C4'-P-C4' energy: -86.392 flat angles P-C4'-P energy: -57.524 tors. eta vs tors. theta energy: -135.475 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1704.180336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.180336 (E_RNA) where: Base-Base interactions energy: -972.177 where: short stacking energy: -387.444 Base-Backbone interact. energy: 2.634 local terms energy: -437.637157 where: bonds (distance) C4'-P energy: -74.408 bonds (distance) P-C4' energy: -79.214 flat angles C4'-P-C4' energy: -94.108 flat angles P-C4'-P energy: -63.335 tors. eta vs tors. theta energy: -126.573 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1599.785846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.785846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.185846 (E_RNA) where: Base-Base interactions energy: -860.817 where: short stacking energy: -354.568 Base-Backbone interact. energy: -2.133 local terms energy: -418.235905 where: bonds (distance) C4'-P energy: -75.949 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -83.079 flat angles P-C4'-P energy: -56.421 tors. eta vs tors. theta energy: -124.322 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1529.427147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.427147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.627147 (E_RNA) where: Base-Base interactions energy: -864.000 where: short stacking energy: -331.280 Base-Backbone interact. energy: -3.193 local terms energy: -363.433590 where: bonds (distance) C4'-P energy: -68.768 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -75.835 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -106.212 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1360.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.882359 (E_RNA) where: Base-Base interactions energy: -750.097 where: short stacking energy: -308.034 Base-Backbone interact. energy: -1.095 local terms energy: -333.690347 where: bonds (distance) C4'-P energy: -76.497 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -85.275 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1996.590701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.590701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.990701 (E_RNA) where: Base-Base interactions energy: -1136.035 where: short stacking energy: -487.167 Base-Backbone interact. energy: -0.311 local terms energy: -532.645127 where: bonds (distance) C4'-P energy: -88.821 bonds (distance) P-C4' energy: -94.528 flat angles C4'-P-C4' energy: -103.041 flat angles P-C4'-P energy: -79.882 tors. eta vs tors. theta energy: -166.373 Dist. restrs. and SS energy: -327.600 (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: 417 Temperature: 0.950000 Total energy: -1954.931145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.931145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.931145 (E_RNA) where: Base-Base interactions energy: -1136.976 where: short stacking energy: -469.535 Base-Backbone interact. energy: -2.278 local terms energy: -500.677267 where: bonds (distance) C4'-P energy: -96.723 bonds (distance) P-C4' energy: -78.364 flat angles C4'-P-C4' energy: -102.329 flat angles P-C4'-P energy: -74.245 tors. eta vs tors. theta energy: -149.016 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: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1912.331153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.331153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.331153 (E_RNA) where: Base-Base interactions energy: -1080.211 where: short stacking energy: -459.654 Base-Backbone interact. energy: -4.930 local terms energy: -503.190612 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -78.607 flat angles C4'-P-C4' energy: -109.471 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -154.346 Dist. restrs. and SS energy: -324.000 (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: 417 Temperature: 1.050000 Total energy: -1869.745313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.745313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.745313 (E_RNA) where: Base-Base interactions energy: -1077.939 where: short stacking energy: -453.275 Base-Backbone interact. energy: -0.637 local terms energy: -467.168871 where: bonds (distance) C4'-P energy: -80.340 bonds (distance) P-C4' energy: -80.450 flat angles C4'-P-C4' energy: -95.987 flat angles P-C4'-P energy: -64.347 tors. eta vs tors. theta energy: -146.045 Dist. restrs. and SS energy: -324.000 (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: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1814.124085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.124085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.124085 (E_RNA) where: Base-Base interactions energy: -1040.472 where: short stacking energy: -438.038 Base-Backbone interact. energy: -0.009 local terms energy: -449.642332 where: bonds (distance) C4'-P energy: -72.251 bonds (distance) P-C4' energy: -72.682 flat angles C4'-P-C4' energy: -92.778 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -150.658 Dist. restrs. and SS energy: -324.000 (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: 417 Temperature: 1.150000 Total energy: -1787.321002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.321002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.121002 (E_RNA) where: Base-Base interactions energy: -1022.998 where: short stacking energy: -408.054 Base-Backbone interact. energy: -0.659 local terms energy: -450.464578 where: bonds (distance) C4'-P energy: -75.916 bonds (distance) P-C4' energy: -75.542 flat angles C4'-P-C4' energy: -92.196 flat angles P-C4'-P energy: -71.385 tors. eta vs tors. theta energy: -135.426 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: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1711.367553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.367553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.367553 (E_RNA) where: Base-Base interactions energy: -973.281 where: short stacking energy: -403.011 Base-Backbone interact. energy: -1.302 local terms energy: -421.784708 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -79.886 flat angles C4'-P-C4' energy: -101.152 flat angles P-C4'-P energy: -57.017 tors. eta vs tors. theta energy: -124.539 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1657.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.244780 (E_RNA) where: Base-Base interactions energy: -911.631 where: short stacking energy: -365.577 Base-Backbone interact. energy: 3.120 local terms energy: -430.733997 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -85.267 flat angles C4'-P-C4' energy: -90.372 flat angles P-C4'-P energy: -63.641 tors. eta vs tors. theta energy: -120.160 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1547.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.843979 (E_RNA) where: Base-Base interactions energy: -873.218 where: short stacking energy: -354.036 Base-Backbone interact. energy: -1.984 local terms energy: -373.642399 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -90.551 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -115.726 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1447.731983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.731983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.731983 (E_RNA) where: Base-Base interactions energy: -802.331 where: short stacking energy: -311.922 Base-Backbone interact. energy: -1.429 local terms energy: -355.971867 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -69.657 flat angles C4'-P-C4' energy: -83.064 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -93.840 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1985.459972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.459972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.259972 (E_RNA) where: Base-Base interactions energy: -1165.884 where: short stacking energy: -494.388 Base-Backbone interact. energy: -0.565 local terms energy: -496.810870 where: bonds (distance) C4'-P energy: -93.547 bonds (distance) P-C4' energy: -73.607 flat angles C4'-P-C4' energy: -104.465 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -159.416 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1972.938057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.938057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.138057 (E_RNA) where: Base-Base interactions energy: -1154.853 where: short stacking energy: -471.177 Base-Backbone interact. energy: 0.783 local terms energy: -493.067904 where: bonds (distance) C4'-P energy: -84.245 bonds (distance) P-C4' energy: -85.072 flat angles C4'-P-C4' energy: -102.829 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -151.947 Dist. restrs. and SS energy: -325.800 (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: 418 Temperature: 1.000000 Total energy: -1934.647386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.647386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.047386 (E_RNA) where: Base-Base interactions energy: -1129.386 where: short stacking energy: -474.038 Base-Backbone interact. energy: 1.892 local terms energy: -479.553114 where: bonds (distance) C4'-P energy: -81.455 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -96.752 flat angles P-C4'-P energy: -66.683 tors. eta vs tors. theta energy: -151.826 Dist. restrs. and SS energy: -327.600 (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: 418 Temperature: 1.050000 Total energy: -1881.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.697463 (E_RNA) where: Base-Base interactions energy: -1095.145 where: short stacking energy: -444.079 Base-Backbone interact. energy: -0.545 local terms energy: -462.007955 where: bonds (distance) C4'-P energy: -74.877 bonds (distance) P-C4' energy: -80.790 flat angles C4'-P-C4' energy: -88.656 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -149.664 Dist. restrs. and SS energy: -324.000 (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: 418 Temperature: 1.100000 Total energy: -1807.130381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.130381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.730381 (E_RNA) where: Base-Base interactions energy: -1060.840 where: short stacking energy: -404.158 Base-Backbone interact. energy: 4.673 local terms energy: -439.563924 where: bonds (distance) C4'-P energy: -80.124 bonds (distance) P-C4' energy: -70.648 flat angles C4'-P-C4' energy: -94.487 flat angles P-C4'-P energy: -59.987 tors. eta vs tors. theta energy: -134.318 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1752.264290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.264290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.064290 (E_RNA) where: Base-Base interactions energy: -1003.988 where: short stacking energy: -411.714 Base-Backbone interact. energy: -0.235 local terms energy: -416.841108 where: bonds (distance) C4'-P energy: -70.191 bonds (distance) P-C4' energy: -68.533 flat angles C4'-P-C4' energy: -80.807 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -140.905 Dist. restrs. and SS energy: -331.200 (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: 418 Temperature: 1.200000 Total energy: -1671.295532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.095532 (E_RNA) where: Base-Base interactions energy: -930.753 where: short stacking energy: -402.505 Base-Backbone interact. energy: -0.144 local terms energy: -418.199347 where: bonds (distance) C4'-P energy: -70.293 bonds (distance) P-C4' energy: -79.207 flat angles C4'-P-C4' energy: -95.765 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -116.877 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: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1676.658290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.658290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.658290 (E_RNA) where: Base-Base interactions energy: -954.673 where: short stacking energy: -408.607 Base-Backbone interact. energy: -1.259 local terms energy: -414.726707 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -94.709 flat angles P-C4'-P energy: -60.911 tors. eta vs tors. theta energy: -129.618 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1553.359352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.359352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.959352 (E_RNA) where: Base-Base interactions energy: -883.326 where: short stacking energy: -356.970 Base-Backbone interact. energy: -1.781 local terms energy: -365.852145 where: bonds (distance) C4'-P energy: -65.784 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -78.553 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -103.992 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1367.785768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.985768 (E_RNA) where: Base-Base interactions energy: -738.447 where: short stacking energy: -291.929 Base-Backbone interact. energy: -0.993 local terms energy: -347.545729 where: bonds (distance) C4'-P energy: -76.235 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -71.062 flat angles P-C4'-P energy: -42.844 tors. eta vs tors. theta energy: -80.913 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2021.785630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.785630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.585630 (E_RNA) where: Base-Base interactions energy: -1172.153 where: short stacking energy: -504.555 Base-Backbone interact. energy: 2.016 local terms energy: -529.448277 where: bonds (distance) C4'-P energy: -73.651 bonds (distance) P-C4' energy: -97.741 flat angles C4'-P-C4' energy: -108.279 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -172.686 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: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1912.635253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.635253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.835253 (E_RNA) where: Base-Base interactions energy: -1115.733 where: short stacking energy: -461.715 Base-Backbone interact. energy: 3.432 local terms energy: -474.533834 where: bonds (distance) C4'-P energy: -76.542 bonds (distance) P-C4' energy: -80.762 flat angles C4'-P-C4' energy: -103.032 flat angles P-C4'-P energy: -71.690 tors. eta vs tors. theta energy: -142.508 Dist. restrs. and SS energy: -325.800 (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: 419 Temperature: 1.000000 Total energy: -1933.849501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.849501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.049501 (E_RNA) where: Base-Base interactions energy: -1115.476 where: short stacking energy: -461.166 Base-Backbone interact. energy: -1.802 local terms energy: -499.771165 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -95.171 flat angles C4'-P-C4' energy: -106.049 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -154.518 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: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1877.424973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.424973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.424973 (E_RNA) where: Base-Base interactions energy: -1074.174 where: short stacking energy: -443.139 Base-Backbone interact. energy: -0.159 local terms energy: -488.091753 where: bonds (distance) C4'-P energy: -83.292 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -106.759 flat angles P-C4'-P energy: -68.369 tors. eta vs tors. theta energy: -157.044 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1771.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.514455 (E_RNA) where: Base-Base interactions energy: -1035.398 where: short stacking energy: -416.809 Base-Backbone interact. energy: -0.376 local terms energy: -422.739904 where: bonds (distance) C4'-P energy: -77.906 bonds (distance) P-C4' energy: -65.627 flat angles C4'-P-C4' energy: -86.694 flat angles P-C4'-P energy: -58.164 tors. eta vs tors. theta energy: -134.349 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1747.256867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.256867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.256867 (E_RNA) where: Base-Base interactions energy: -982.059 where: short stacking energy: -399.853 Base-Backbone interact. energy: -1.892 local terms energy: -430.305486 where: bonds (distance) C4'-P energy: -79.189 bonds (distance) P-C4' energy: -73.846 flat angles C4'-P-C4' energy: -79.144 flat angles P-C4'-P energy: -63.072 tors. eta vs tors. theta energy: -135.055 Dist. restrs. and SS energy: -333.000 (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: 419 Temperature: 1.200000 Total energy: -1699.022688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.022688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.822688 (E_RNA) where: Base-Base interactions energy: -920.306 where: short stacking energy: -385.261 Base-Backbone interact. energy: -1.629 local terms energy: -445.888384 where: bonds (distance) C4'-P energy: -88.765 bonds (distance) P-C4' energy: -77.669 flat angles C4'-P-C4' energy: -81.996 flat angles P-C4'-P energy: -63.389 tors. eta vs tors. theta energy: -134.069 Dist. restrs. and SS energy: -331.200 (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: 419 Temperature: 1.250000 Total energy: -1700.198076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.198076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.798076 (E_RNA) where: Base-Base interactions energy: -966.813 where: short stacking energy: -396.035 Base-Backbone interact. energy: -0.540 local terms energy: -412.445167 where: bonds (distance) C4'-P energy: -75.144 bonds (distance) P-C4' energy: -77.965 flat angles C4'-P-C4' energy: -79.476 flat angles P-C4'-P energy: -55.542 tors. eta vs tors. theta energy: -124.317 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: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1525.830056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.830056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.830056 (E_RNA) where: Base-Base interactions energy: -846.193 where: short stacking energy: -328.722 Base-Backbone interact. energy: 2.425 local terms energy: -385.061798 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -75.986 flat angles C4'-P-C4' energy: -84.632 flat angles P-C4'-P energy: -60.233 tors. eta vs tors. theta energy: -106.511 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1405.871633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.871633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.671633 (E_RNA) where: Base-Base interactions energy: -781.845 where: short stacking energy: -292.264 Base-Backbone interact. energy: -1.347 local terms energy: -336.479723 where: bonds (distance) C4'-P energy: -64.039 bonds (distance) P-C4' energy: -73.180 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -94.485 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2006.879798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.879798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.079798 (E_RNA) where: Base-Base interactions energy: -1164.732 where: short stacking energy: -493.753 Base-Backbone interact. energy: -1.175 local terms energy: -524.173237 where: bonds (distance) C4'-P energy: -93.720 bonds (distance) P-C4' energy: -90.476 flat angles C4'-P-C4' energy: -100.457 flat angles P-C4'-P energy: -76.239 tors. eta vs tors. theta energy: -163.281 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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1960.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.183536 (E_RNA) where: Base-Base interactions energy: -1149.211 where: short stacking energy: -473.324 Base-Backbone interact. energy: 0.509 local terms energy: -486.481687 where: bonds (distance) C4'-P energy: -84.800 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -105.071 flat angles P-C4'-P energy: -71.604 tors. eta vs tors. theta energy: -151.901 Dist. restrs. and SS energy: -325.800 (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: 420 Temperature: 1.000000 Total energy: -1885.209327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.209327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.409327 (E_RNA) where: Base-Base interactions energy: -1069.931 where: short stacking energy: -443.902 Base-Backbone interact. energy: -1.434 local terms energy: -488.044111 where: bonds (distance) C4'-P energy: -95.033 bonds (distance) P-C4' energy: -76.048 flat angles C4'-P-C4' energy: -100.888 flat angles P-C4'-P energy: -68.042 tors. eta vs tors. theta energy: -148.033 Dist. restrs. and SS energy: -325.800 (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: 420 Temperature: 1.050000 Total energy: -1874.624666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.624666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.224666 (E_RNA) where: Base-Base interactions energy: -1077.644 where: short stacking energy: -468.900 Base-Backbone interact. energy: -0.728 local terms energy: -475.853040 where: bonds (distance) C4'-P energy: -71.299 bonds (distance) P-C4' energy: -68.151 flat angles C4'-P-C4' energy: -102.745 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -159.826 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1768.378741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.378741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.578741 (E_RNA) where: Base-Base interactions energy: -996.881 where: short stacking energy: -399.955 Base-Backbone interact. energy: 6.583 local terms energy: -461.280856 where: bonds (distance) C4'-P energy: -76.255 bonds (distance) P-C4' energy: -89.645 flat angles C4'-P-C4' energy: -95.821 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -136.351 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1745.616396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.616396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.416396 (E_RNA) where: Base-Base interactions energy: -986.905 where: short stacking energy: -400.124 Base-Backbone interact. energy: 0.122 local terms energy: -436.632867 where: bonds (distance) C4'-P energy: -72.996 bonds (distance) P-C4' energy: -77.496 flat angles C4'-P-C4' energy: -79.170 flat angles P-C4'-P energy: -68.761 tors. eta vs tors. theta energy: -138.210 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1716.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.755854 (E_RNA) where: Base-Base interactions energy: -957.331 where: short stacking energy: -410.539 Base-Backbone interact. energy: -0.294 local terms energy: -447.131157 where: bonds (distance) C4'-P energy: -86.626 bonds (distance) P-C4' energy: -79.072 flat angles C4'-P-C4' energy: -88.565 flat angles P-C4'-P energy: -58.330 tors. eta vs tors. theta energy: -134.539 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1638.618413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.618413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.018413 (E_RNA) where: Base-Base interactions energy: -903.102 where: short stacking energy: -370.781 Base-Backbone interact. energy: 3.984 local terms energy: -420.900190 where: bonds (distance) C4'-P energy: -77.024 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -98.624 flat angles P-C4'-P energy: -48.541 tors. eta vs tors. theta energy: -119.039 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1499.037059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.037059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.237059 (E_RNA) where: Base-Base interactions energy: -828.733 where: short stacking energy: -317.467 Base-Backbone interact. energy: 0.014 local terms energy: -362.518517 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -49.791 tors. eta vs tors. theta energy: -101.552 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1385.724282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.724282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.924282 (E_RNA) where: Base-Base interactions energy: -738.421 where: short stacking energy: -299.531 Base-Backbone interact. energy: -1.422 local terms energy: -365.080506 where: bonds (distance) C4'-P energy: -74.346 bonds (distance) P-C4' energy: -74.377 flat angles C4'-P-C4' energy: -79.612 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -88.941 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2001.222021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.222021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.422021 (E_RNA) where: Base-Base interactions energy: -1165.898 where: short stacking energy: -495.164 Base-Backbone interact. energy: -0.972 local terms energy: -517.551908 where: bonds (distance) C4'-P energy: -92.402 bonds (distance) P-C4' energy: -96.830 flat angles C4'-P-C4' energy: -96.918 flat angles P-C4'-P energy: -66.922 tors. eta vs tors. theta energy: -164.480 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: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1931.548103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.548103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.348103 (E_RNA) where: Base-Base interactions energy: -1123.114 where: short stacking energy: -461.706 Base-Backbone interact. energy: 1.168 local terms energy: -487.402001 where: bonds (distance) C4'-P energy: -84.864 bonds (distance) P-C4' energy: -75.892 flat angles C4'-P-C4' energy: -99.469 flat angles P-C4'-P energy: -72.736 tors. eta vs tors. theta energy: -154.441 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1873.966074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.966074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.166074 (E_RNA) where: Base-Base interactions energy: -1073.642 where: short stacking energy: -416.771 Base-Backbone interact. energy: -0.419 local terms energy: -474.104771 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -90.167 flat angles C4'-P-C4' energy: -103.154 flat angles P-C4'-P energy: -59.807 tors. eta vs tors. theta energy: -138.422 Dist. restrs. and SS energy: -325.800 (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: 421 Temperature: 1.050000 Total energy: -1895.498408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.498408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.498408 (E_RNA) where: Base-Base interactions energy: -1095.706 where: short stacking energy: -467.309 Base-Backbone interact. energy: -0.242 local terms energy: -484.550928 where: bonds (distance) C4'-P energy: -77.571 bonds (distance) P-C4' energy: -79.308 flat angles C4'-P-C4' energy: -99.919 flat angles P-C4'-P energy: -66.467 tors. eta vs tors. theta energy: -161.285 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1802.567378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.567378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.167378 (E_RNA) where: Base-Base interactions energy: -1030.361 where: short stacking energy: -418.188 Base-Backbone interact. energy: 0.241 local terms energy: -443.047919 where: bonds (distance) C4'-P energy: -75.504 bonds (distance) P-C4' energy: -70.699 flat angles C4'-P-C4' energy: -99.217 flat angles P-C4'-P energy: -57.595 tors. eta vs tors. theta energy: -140.033 Dist. restrs. and SS energy: -329.400 (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: 421 Temperature: 1.150000 Total energy: -1755.776443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.776443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.376443 (E_RNA) where: Base-Base interactions energy: -1021.419 where: short stacking energy: -414.921 Base-Backbone interact. energy: -1.123 local terms energy: -421.833817 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -69.634 flat angles C4'-P-C4' energy: -85.499 flat angles P-C4'-P energy: -53.953 tors. eta vs tors. theta energy: -139.421 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1721.713750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.713750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.313750 (E_RNA) where: Base-Base interactions energy: -970.922 where: short stacking energy: -391.883 Base-Backbone interact. energy: 2.394 local terms energy: -432.786204 where: bonds (distance) C4'-P energy: -72.003 bonds (distance) P-C4' energy: -89.014 flat angles C4'-P-C4' energy: -86.317 flat angles P-C4'-P energy: -54.761 tors. eta vs tors. theta energy: -130.692 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1610.322663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.322663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.722663 (E_RNA) where: Base-Base interactions energy: -890.665 where: short stacking energy: -362.045 Base-Backbone interact. energy: -0.032 local terms energy: -410.025804 where: bonds (distance) C4'-P energy: -76.959 bonds (distance) P-C4' energy: -74.175 flat angles C4'-P-C4' energy: -86.069 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -121.420 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1552.284135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.284135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.684135 (E_RNA) where: Base-Base interactions energy: -892.028 where: short stacking energy: -368.370 Base-Backbone interact. energy: -0.303 local terms energy: -368.353536 where: bonds (distance) C4'-P energy: -66.216 bonds (distance) P-C4' energy: -74.082 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -45.977 tors. eta vs tors. theta energy: -111.882 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1361.678230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.678230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.278230 (E_RNA) where: Base-Base interactions energy: -736.056 where: short stacking energy: -279.742 Base-Backbone interact. energy: -1.607 local terms energy: -348.615915 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -72.773 flat angles C4'-P-C4' energy: -76.906 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -86.660 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2016.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.886278 (E_RNA) where: Base-Base interactions energy: -1148.093 where: short stacking energy: -468.749 Base-Backbone interact. energy: 2.107 local terms energy: -540.900759 where: bonds (distance) C4'-P energy: -99.719 bonds (distance) P-C4' energy: -103.227 flat angles C4'-P-C4' energy: -111.481 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -161.652 Dist. restrs. and SS energy: -329.400 (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: 422 Temperature: 0.950000 Total energy: -1950.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.800264 (E_RNA) where: Base-Base interactions energy: -1123.668 where: short stacking energy: -464.474 Base-Backbone interact. energy: -3.817 local terms energy: -491.315557 where: bonds (distance) C4'-P energy: -85.679 bonds (distance) P-C4' energy: -82.745 flat angles C4'-P-C4' energy: -103.073 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -159.469 Dist. restrs. and SS energy: -331.200 (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: 422 Temperature: 1.000000 Total energy: -1896.806088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.806088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.006088 (E_RNA) where: Base-Base interactions energy: -1100.894 where: short stacking energy: -458.765 Base-Backbone interact. energy: -1.334 local terms energy: -468.778395 where: bonds (distance) C4'-P energy: -63.516 bonds (distance) P-C4' energy: -79.077 flat angles C4'-P-C4' energy: -97.777 flat angles P-C4'-P energy: -73.206 tors. eta vs tors. theta energy: -155.202 Dist. restrs. and SS energy: -325.800 (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: -1853.615269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.615269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.415269 (E_RNA) where: Base-Base interactions energy: -1059.168 where: short stacking energy: -422.690 Base-Backbone interact. energy: 1.221 local terms energy: -482.468931 where: bonds (distance) C4'-P energy: -85.944 bonds (distance) P-C4' energy: -75.545 flat angles C4'-P-C4' energy: -103.747 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -147.531 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1790.250904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.250904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.050904 (E_RNA) where: Base-Base interactions energy: -1010.648 where: short stacking energy: -411.357 Base-Backbone interact. energy: -2.513 local terms energy: -463.889751 where: bonds (distance) C4'-P energy: -80.781 bonds (distance) P-C4' energy: -81.275 flat angles C4'-P-C4' energy: -101.052 flat angles P-C4'-P energy: -59.796 tors. eta vs tors. theta energy: -140.986 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1741.864507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.864507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.264507 (E_RNA) where: Base-Base interactions energy: -1004.539 where: short stacking energy: -390.078 Base-Backbone interact. energy: 1.295 local terms energy: -429.020397 where: bonds (distance) C4'-P energy: -74.163 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -96.372 flat angles P-C4'-P energy: -61.635 tors. eta vs tors. theta energy: -134.040 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1719.880410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.880410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.680410 (E_RNA) where: Base-Base interactions energy: -997.922 where: short stacking energy: -410.167 Base-Backbone interact. energy: 0.187 local terms energy: -417.945959 where: bonds (distance) C4'-P energy: -64.326 bonds (distance) P-C4' energy: -69.567 flat angles C4'-P-C4' energy: -95.000 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -132.541 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1597.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.667043 (E_RNA) where: Base-Base interactions energy: -880.715 where: short stacking energy: -348.858 Base-Backbone interact. energy: 0.484 local terms energy: -402.435372 where: bonds (distance) C4'-P energy: -67.855 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -88.578 flat angles P-C4'-P energy: -53.178 tors. eta vs tors. theta energy: -114.478 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1515.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.540723 (E_RNA) where: Base-Base interactions energy: -825.298 where: short stacking energy: -316.834 Base-Backbone interact. energy: 0.254 local terms energy: -389.497626 where: bonds (distance) C4'-P energy: -66.237 bonds (distance) P-C4' energy: -87.872 flat angles C4'-P-C4' energy: -90.708 flat angles P-C4'-P energy: -42.389 tors. eta vs tors. theta energy: -102.291 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: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1369.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.716621 (E_RNA) where: Base-Base interactions energy: -748.653 where: short stacking energy: -292.200 Base-Backbone interact. energy: -0.944 local terms energy: -334.119932 where: bonds (distance) C4'-P energy: -74.585 bonds (distance) P-C4' energy: -59.735 flat angles C4'-P-C4' energy: -67.232 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -86.691 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2011.893408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.893408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.093408 (E_RNA) where: Base-Base interactions energy: -1154.572 where: short stacking energy: -484.346 Base-Backbone interact. energy: -1.731 local terms energy: -520.790961 where: bonds (distance) C4'-P energy: -84.375 bonds (distance) P-C4' energy: -83.027 flat angles C4'-P-C4' energy: -109.861 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -161.594 Dist. restrs. and SS energy: -334.800 (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: 423 Temperature: 0.950000 Total energy: -1941.793548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.793548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.393548 (E_RNA) where: Base-Base interactions energy: -1105.120 where: short stacking energy: -473.236 Base-Backbone interact. energy: -1.868 local terms energy: -514.406190 where: bonds (distance) C4'-P energy: -90.597 bonds (distance) P-C4' energy: -92.683 flat angles C4'-P-C4' energy: -96.451 flat angles P-C4'-P energy: -76.981 tors. eta vs tors. theta energy: -157.694 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: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1914.753769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.753769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.353769 (E_RNA) where: Base-Base interactions energy: -1101.136 where: short stacking energy: -454.577 Base-Backbone interact. energy: 1.955 local terms energy: -495.173077 where: bonds (distance) C4'-P energy: -73.901 bonds (distance) P-C4' energy: -92.323 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -77.174 tors. eta vs tors. theta energy: -160.215 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: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1853.886083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.886083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.686083 (E_RNA) where: Base-Base interactions energy: -1060.064 where: short stacking energy: -421.054 Base-Backbone interact. energy: 0.666 local terms energy: -481.287901 where: bonds (distance) C4'-P energy: -76.697 bonds (distance) P-C4' energy: -86.150 flat angles C4'-P-C4' energy: -101.212 flat angles P-C4'-P energy: -65.914 tors. eta vs tors. theta energy: -151.314 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: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1803.286465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.286465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.086465 (E_RNA) where: Base-Base interactions energy: -1017.100 where: short stacking energy: -418.108 Base-Backbone interact. energy: -0.525 local terms energy: -454.461586 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -74.381 flat angles C4'-P-C4' energy: -89.004 flat angles P-C4'-P energy: -73.819 tors. eta vs tors. theta energy: -139.360 Dist. restrs. and SS energy: -331.200 (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: 423 Temperature: 1.150000 Total energy: -1762.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.964677 (E_RNA) where: Base-Base interactions energy: -1001.905 where: short stacking energy: -391.879 Base-Backbone interact. energy: -0.224 local terms energy: -430.835638 where: bonds (distance) C4'-P energy: -73.772 bonds (distance) P-C4' energy: -74.489 flat angles C4'-P-C4' energy: -95.046 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -134.378 Dist. restrs. and SS energy: -329.400 (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: 423 Temperature: 1.200000 Total energy: -1753.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.516264 (E_RNA) where: Base-Base interactions energy: -989.669 where: short stacking energy: -405.145 Base-Backbone interact. energy: -2.147 local terms energy: -446.700312 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -79.620 flat angles C4'-P-C4' energy: -89.180 flat angles P-C4'-P energy: -65.768 tors. eta vs tors. theta energy: -138.174 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: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1585.429707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.429707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.629707 (E_RNA) where: Base-Base interactions energy: -874.054 where: short stacking energy: -345.237 Base-Backbone interact. energy: 4.272 local terms energy: -398.848121 where: bonds (distance) C4'-P energy: -78.037 bonds (distance) P-C4' energy: -81.695 flat angles C4'-P-C4' energy: -78.700 flat angles P-C4'-P energy: -52.682 tors. eta vs tors. theta energy: -107.735 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1567.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.507137 (E_RNA) where: Base-Base interactions energy: -884.511 where: short stacking energy: -348.083 Base-Backbone interact. energy: 2.059 local terms energy: -392.054910 where: bonds (distance) C4'-P energy: -71.734 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -98.297 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -106.289 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1290.267671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.267671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.067671 (E_RNA) where: Base-Base interactions energy: -678.096 where: short stacking energy: -259.122 Base-Backbone interact. energy: -1.174 local terms energy: -333.798240 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -78.528 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2003.224817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.224817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.224817 (E_RNA) where: Base-Base interactions energy: -1150.250 where: short stacking energy: -474.684 Base-Backbone interact. energy: -2.521 local terms energy: -517.454465 where: bonds (distance) C4'-P energy: -94.147 bonds (distance) P-C4' energy: -90.980 flat angles C4'-P-C4' energy: -98.189 flat angles P-C4'-P energy: -75.217 tors. eta vs tors. theta energy: -158.922 Dist. restrs. and SS energy: -333.000 (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: 424 Temperature: 0.950000 Total energy: -1936.845140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.845140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.245140 (E_RNA) where: Base-Base interactions energy: -1115.881 where: short stacking energy: -458.165 Base-Backbone interact. energy: -0.419 local terms energy: -492.945116 where: bonds (distance) C4'-P energy: -90.433 bonds (distance) P-C4' energy: -76.777 flat angles C4'-P-C4' energy: -99.266 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -153.088 Dist. restrs. and SS energy: -327.600 (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: 424 Temperature: 1.000000 Total energy: -1913.416133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.416133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.216133 (E_RNA) where: Base-Base interactions energy: -1070.685 where: short stacking energy: -449.662 Base-Backbone interact. energy: -1.572 local terms energy: -500.959351 where: bonds (distance) C4'-P energy: -82.815 bonds (distance) P-C4' energy: -101.330 flat angles C4'-P-C4' energy: -102.446 flat angles P-C4'-P energy: -65.398 tors. eta vs tors. theta energy: -148.970 Dist. restrs. and SS energy: -340.200 (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: 424 Temperature: 1.050000 Total energy: -1886.391154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.391154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.791154 (E_RNA) where: Base-Base interactions energy: -1075.272 where: short stacking energy: -455.615 Base-Backbone interact. energy: -0.887 local terms energy: -482.631739 where: bonds (distance) C4'-P energy: -71.422 bonds (distance) P-C4' energy: -87.428 flat angles C4'-P-C4' energy: -98.977 flat angles P-C4'-P energy: -71.016 tors. eta vs tors. theta energy: -153.788 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1789.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.872010 (E_RNA) where: Base-Base interactions energy: -1017.529 where: short stacking energy: -426.605 Base-Backbone interact. energy: -0.449 local terms energy: -454.893481 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -86.326 flat angles C4'-P-C4' energy: -99.552 flat angles P-C4'-P energy: -61.737 tors. eta vs tors. theta energy: -138.873 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1735.046252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.046252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.446252 (E_RNA) where: Base-Base interactions energy: -994.244 where: short stacking energy: -404.345 Base-Backbone interact. energy: 1.753 local terms energy: -414.955673 where: bonds (distance) C4'-P energy: -67.176 bonds (distance) P-C4' energy: -71.777 flat angles C4'-P-C4' energy: -80.846 flat angles P-C4'-P energy: -66.302 tors. eta vs tors. theta energy: -128.855 Dist. restrs. and SS energy: -327.600 (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: 424 Temperature: 1.200000 Total energy: -1719.311267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.311267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.711267 (E_RNA) where: Base-Base interactions energy: -950.626 where: short stacking energy: -382.760 Base-Backbone interact. energy: -1.293 local terms energy: -439.791548 where: bonds (distance) C4'-P energy: -77.430 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -101.545 flat angles P-C4'-P energy: -65.370 tors. eta vs tors. theta energy: -128.401 Dist. restrs. and SS energy: -327.600 (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: 424 Temperature: 1.250000 Total energy: -1567.086199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.086199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.086199 (E_RNA) where: Base-Base interactions energy: -861.097 where: short stacking energy: -344.675 Base-Backbone interact. energy: -1.643 local terms energy: -398.346276 where: bonds (distance) C4'-P energy: -79.397 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -93.239 flat angles P-C4'-P energy: -50.512 tors. eta vs tors. theta energy: -103.401 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1550.677866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.677866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.077866 (E_RNA) where: Base-Base interactions energy: -857.501 where: short stacking energy: -330.873 Base-Backbone interact. energy: 5.182 local terms energy: -388.758978 where: bonds (distance) C4'-P energy: -82.831 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -73.790 flat angles P-C4'-P energy: -57.354 tors. eta vs tors. theta energy: -100.832 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: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1239.335636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.335636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.135636 (E_RNA) where: Base-Base interactions energy: -663.219 where: short stacking energy: -264.911 Base-Backbone interact. energy: 0.051 local terms energy: -307.967254 where: bonds (distance) C4'-P energy: -64.954 bonds (distance) P-C4' energy: -77.240 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -48.375 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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2006.530406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.530406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.130406 (E_RNA) where: Base-Base interactions energy: -1156.403 where: short stacking energy: -485.240 Base-Backbone interact. energy: -1.631 local terms energy: -528.095888 where: bonds (distance) C4'-P energy: -89.012 bonds (distance) P-C4' energy: -95.678 flat angles C4'-P-C4' energy: -104.120 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -167.858 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1945.985630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.985630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.385630 (E_RNA) where: Base-Base interactions energy: -1116.160 where: short stacking energy: -456.420 Base-Backbone interact. energy: -2.501 local terms energy: -508.724242 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -92.583 flat angles C4'-P-C4' energy: -101.843 flat angles P-C4'-P energy: -75.191 tors. eta vs tors. theta energy: -153.719 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1912.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.561434 (E_RNA) where: Base-Base interactions energy: -1107.073 where: short stacking energy: -456.785 Base-Backbone interact. energy: -1.322 local terms energy: -485.165974 where: bonds (distance) C4'-P energy: -93.835 bonds (distance) P-C4' energy: -81.851 flat angles C4'-P-C4' energy: -103.106 flat angles P-C4'-P energy: -61.729 tors. eta vs tors. theta energy: -144.644 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1864.743396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.743396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.943396 (E_RNA) where: Base-Base interactions energy: -1073.963 where: short stacking energy: -432.202 Base-Backbone interact. energy: -2.032 local terms energy: -471.948581 where: bonds (distance) C4'-P energy: -62.579 bonds (distance) P-C4' energy: -85.645 flat angles C4'-P-C4' energy: -101.695 flat angles P-C4'-P energy: -71.008 tors. eta vs tors. theta energy: -151.021 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1803.900129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.900129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.100129 (E_RNA) where: Base-Base interactions energy: -1040.573 where: short stacking energy: -422.792 Base-Backbone interact. energy: 0.209 local terms energy: -437.737001 where: bonds (distance) C4'-P energy: -73.912 bonds (distance) P-C4' energy: -69.169 flat angles C4'-P-C4' energy: -97.681 flat angles P-C4'-P energy: -63.934 tors. eta vs tors. theta energy: -133.042 Dist. restrs. and SS energy: -325.800 (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: 425 Temperature: 1.150000 Total energy: -1756.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.532252 (E_RNA) where: Base-Base interactions energy: -982.742 where: short stacking energy: -396.830 Base-Backbone interact. energy: -2.446 local terms energy: -445.344852 where: bonds (distance) C4'-P energy: -73.604 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -92.788 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -137.931 Dist. restrs. and SS energy: -325.800 (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: 425 Temperature: 1.200000 Total energy: -1706.028147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.028147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.628147 (E_RNA) where: Base-Base interactions energy: -963.361 where: short stacking energy: -397.873 Base-Backbone interact. energy: 1.736 local terms energy: -433.003742 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -83.303 flat angles C4'-P-C4' energy: -89.590 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -129.075 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1570.441000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.441000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.241000 (E_RNA) where: Base-Base interactions energy: -897.030 where: short stacking energy: -339.113 Base-Backbone interact. energy: 2.100 local terms energy: -371.311045 where: bonds (distance) C4'-P energy: -75.104 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -102.809 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: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1577.515459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.515459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.915459 (E_RNA) where: Base-Base interactions energy: -878.825 where: short stacking energy: -361.029 Base-Backbone interact. energy: -0.909 local terms energy: -388.180827 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -70.656 flat angles C4'-P-C4' energy: -82.314 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -117.519 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: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1363.115987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.115987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.315987 (E_RNA) where: Base-Base interactions energy: -736.004 where: short stacking energy: -273.722 Base-Backbone interact. energy: -1.522 local terms energy: -335.790122 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -75.444 flat angles C4'-P-C4' energy: -78.885 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -80.700 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1969.495911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.495911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.695911 (E_RNA) where: Base-Base interactions energy: -1125.820 where: short stacking energy: -469.153 Base-Backbone interact. energy: -1.718 local terms energy: -507.157339 where: bonds (distance) C4'-P energy: -91.257 bonds (distance) P-C4' energy: -93.268 flat angles C4'-P-C4' energy: -105.535 flat angles P-C4'-P energy: -66.892 tors. eta vs tors. theta energy: -150.205 Dist. restrs. and SS energy: -334.800 (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: 426 Temperature: 0.950000 Total energy: -1965.524574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.524574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.324574 (E_RNA) where: Base-Base interactions energy: -1144.182 where: short stacking energy: -472.332 Base-Backbone interact. energy: -1.328 local terms energy: -497.814474 where: bonds (distance) C4'-P energy: -94.614 bonds (distance) P-C4' energy: -83.009 flat angles C4'-P-C4' energy: -99.114 flat angles P-C4'-P energy: -59.079 tors. eta vs tors. theta energy: -161.999 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1909.684054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.684054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.884054 (E_RNA) where: Base-Base interactions energy: -1100.660 where: short stacking energy: -437.115 Base-Backbone interact. energy: 0.112 local terms energy: -492.335783 where: bonds (distance) C4'-P energy: -81.029 bonds (distance) P-C4' energy: -91.448 flat angles C4'-P-C4' energy: -101.262 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -145.404 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1879.400792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.400792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.200792 (E_RNA) where: Base-Base interactions energy: -1078.053 where: short stacking energy: -459.138 Base-Backbone interact. energy: 0.169 local terms energy: -488.316547 where: bonds (distance) C4'-P energy: -87.769 bonds (distance) P-C4' energy: -78.233 flat angles C4'-P-C4' energy: -99.458 flat angles P-C4'-P energy: -66.430 tors. eta vs tors. theta energy: -156.427 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1762.154392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.154392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.954392 (E_RNA) where: Base-Base interactions energy: -982.761 where: short stacking energy: -388.748 Base-Backbone interact. energy: 0.636 local terms energy: -448.829818 where: bonds (distance) C4'-P energy: -85.670 bonds (distance) P-C4' energy: -78.554 flat angles C4'-P-C4' energy: -94.069 flat angles P-C4'-P energy: -50.067 tors. eta vs tors. theta energy: -140.470 Dist. restrs. and SS energy: -331.200 (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: 426 Temperature: 1.150000 Total energy: -1802.728410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.728410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.928410 (E_RNA) where: Base-Base interactions energy: -1039.991 where: short stacking energy: -414.538 Base-Backbone interact. energy: -1.974 local terms energy: -434.963172 where: bonds (distance) C4'-P energy: -65.373 bonds (distance) P-C4' energy: -61.539 flat angles C4'-P-C4' energy: -99.785 flat angles P-C4'-P energy: -65.154 tors. eta vs tors. theta energy: -143.111 Dist. restrs. and SS energy: -325.800 (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: 426 Temperature: 1.200000 Total energy: -1716.815745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.815745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.615745 (E_RNA) where: Base-Base interactions energy: -945.808 where: short stacking energy: -381.574 Base-Backbone interact. energy: -1.324 local terms energy: -465.483804 where: bonds (distance) C4'-P energy: -84.148 bonds (distance) P-C4' energy: -88.104 flat angles C4'-P-C4' energy: -93.550 flat angles P-C4'-P energy: -61.072 tors. eta vs tors. theta energy: -138.610 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: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1566.956137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.956137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.756137 (E_RNA) where: Base-Base interactions energy: -879.778 where: short stacking energy: -351.683 Base-Backbone interact. energy: -0.570 local terms energy: -373.407906 where: bonds (distance) C4'-P energy: -69.009 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -51.626 tors. eta vs tors. theta energy: -105.829 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1586.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.637944 (E_RNA) where: Base-Base interactions energy: -869.859 where: short stacking energy: -352.986 Base-Backbone interact. energy: -1.146 local terms energy: -394.632588 where: bonds (distance) C4'-P energy: -79.213 bonds (distance) P-C4' energy: -77.197 flat angles C4'-P-C4' energy: -82.914 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -112.471 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1385.000274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.000274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.600274 (E_RNA) where: Base-Base interactions energy: -737.070 where: short stacking energy: -290.945 Base-Backbone interact. energy: -0.084 local terms energy: -354.446281 where: bonds (distance) C4'-P energy: -76.263 bonds (distance) P-C4' energy: -75.064 flat angles C4'-P-C4' energy: -81.551 flat angles P-C4'-P energy: -52.318 tors. eta vs tors. theta energy: -69.249 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: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1984.862086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.862086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.262086 (E_RNA) where: Base-Base interactions energy: -1156.499 where: short stacking energy: -487.013 Base-Backbone interact. energy: -1.077 local terms energy: -517.686107 where: bonds (distance) C4'-P energy: -89.986 bonds (distance) P-C4' energy: -95.530 flat angles C4'-P-C4' energy: -103.851 flat angles P-C4'-P energy: -73.448 tors. eta vs tors. theta energy: -154.871 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: 427 Temperature: 0.950000 Total energy: -1974.438602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.438602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.838602 (E_RNA) where: Base-Base interactions energy: -1141.380 where: short stacking energy: -463.726 Base-Backbone interact. energy: -2.155 local terms energy: -503.303379 where: bonds (distance) C4'-P energy: -99.410 bonds (distance) P-C4' energy: -76.578 flat angles C4'-P-C4' energy: -98.673 flat angles P-C4'-P energy: -66.499 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: -327.600 (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: 427 Temperature: 1.000000 Total energy: -1907.423857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.423857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.023857 (E_RNA) where: Base-Base interactions energy: -1097.462 where: short stacking energy: -441.460 Base-Backbone interact. energy: 1.385 local terms energy: -490.947406 where: bonds (distance) C4'-P energy: -80.209 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -100.441 flat angles P-C4'-P energy: -69.213 tors. eta vs tors. theta energy: -149.921 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1878.351951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.351951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.151951 (E_RNA) where: Base-Base interactions energy: -1076.147 where: short stacking energy: -467.745 Base-Backbone interact. energy: -1.047 local terms energy: -487.957770 where: bonds (distance) C4'-P energy: -87.982 bonds (distance) P-C4' energy: -84.674 flat angles C4'-P-C4' energy: -95.835 flat angles P-C4'-P energy: -55.316 tors. eta vs tors. theta energy: -164.150 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: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1794.285872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.285872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.085873 (E_RNA) where: Base-Base interactions energy: -1001.740 where: short stacking energy: -423.246 Base-Backbone interact. energy: -0.574 local terms energy: -469.771399 where: bonds (distance) C4'-P energy: -92.755 bonds (distance) P-C4' energy: -72.821 flat angles C4'-P-C4' energy: -93.408 flat angles P-C4'-P energy: -64.171 tors. eta vs tors. theta energy: -146.617 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1783.969238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.969238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.969238 (E_RNA) where: Base-Base interactions energy: -1009.623 where: short stacking energy: -404.088 Base-Backbone interact. energy: -1.173 local terms energy: -449.173288 where: bonds (distance) C4'-P energy: -77.643 bonds (distance) P-C4' energy: -78.267 flat angles C4'-P-C4' energy: -83.646 flat angles P-C4'-P energy: -65.987 tors. eta vs tors. theta energy: -143.630 Dist. restrs. and SS energy: -324.000 (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: 427 Temperature: 1.200000 Total energy: -1708.116564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.116564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.516564 (E_RNA) where: Base-Base interactions energy: -952.091 where: short stacking energy: -369.414 Base-Backbone interact. energy: 1.180 local terms energy: -438.606172 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -90.334 flat angles C4'-P-C4' energy: -100.494 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -126.101 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1593.659061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.659061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.659061 (E_RNA) where: Base-Base interactions energy: -910.099 where: short stacking energy: -340.135 Base-Backbone interact. energy: 0.295 local terms energy: -377.854717 where: bonds (distance) C4'-P energy: -80.849 bonds (distance) P-C4' energy: -57.028 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -106.152 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1561.927965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.927965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.927965 (E_RNA) where: Base-Base interactions energy: -876.678 where: short stacking energy: -348.897 Base-Backbone interact. energy: -0.932 local terms energy: -369.318127 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -73.773 flat angles C4'-P-C4' energy: -83.718 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -109.571 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1422.124063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.124063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.524063 (E_RNA) where: Base-Base interactions energy: -763.269 where: short stacking energy: -293.439 Base-Backbone interact. energy: 4.301 local terms energy: -362.555734 where: bonds (distance) C4'-P energy: -68.599 bonds (distance) P-C4' energy: -67.813 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -97.944 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: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1969.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.888632 (E_RNA) where: Base-Base interactions energy: -1136.405 where: short stacking energy: -483.462 Base-Backbone interact. energy: -1.488 local terms energy: -508.995074 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -85.705 flat angles C4'-P-C4' energy: -104.364 flat angles P-C4'-P energy: -74.157 tors. eta vs tors. theta energy: -154.244 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: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1965.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.976696 (E_RNA) where: Base-Base interactions energy: -1111.738 where: short stacking energy: -466.788 Base-Backbone interact. energy: -1.615 local terms energy: -520.624638 where: bonds (distance) C4'-P energy: -97.115 bonds (distance) P-C4' energy: -93.792 flat angles C4'-P-C4' energy: -95.118 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -161.605 Dist. restrs. and SS energy: -331.200 (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: 428 Temperature: 1.000000 Total energy: -1898.256333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.256333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.256333 (E_RNA) where: Base-Base interactions energy: -1081.693 where: short stacking energy: -429.756 Base-Backbone interact. energy: 0.272 local terms energy: -501.835067 where: bonds (distance) C4'-P energy: -86.258 bonds (distance) P-C4' energy: -87.663 flat angles C4'-P-C4' energy: -107.050 flat angles P-C4'-P energy: -68.455 tors. eta vs tors. theta energy: -152.410 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1881.143015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.143015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.343015 (E_RNA) where: Base-Base interactions energy: -1094.507 where: short stacking energy: -466.214 Base-Backbone interact. energy: -0.963 local terms energy: -468.873105 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -81.772 flat angles C4'-P-C4' energy: -93.602 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -153.770 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1774.759022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.759022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.959022 (E_RNA) where: Base-Base interactions energy: -995.617 where: short stacking energy: -419.906 Base-Backbone interact. energy: -0.942 local terms energy: -452.399846 where: bonds (distance) C4'-P energy: -83.646 bonds (distance) P-C4' energy: -69.032 flat angles C4'-P-C4' energy: -92.833 flat angles P-C4'-P energy: -63.164 tors. eta vs tors. theta energy: -143.725 Dist. restrs. and SS energy: -325.800 (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: 428 Temperature: 1.150000 Total energy: -1746.791137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.791137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.391137 (E_RNA) where: Base-Base interactions energy: -986.771 where: short stacking energy: -405.339 Base-Backbone interact. energy: 0.050 local terms energy: -439.669717 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -81.319 flat angles C4'-P-C4' energy: -95.680 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -137.236 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: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1683.302664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.302664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.502664 (E_RNA) where: Base-Base interactions energy: -931.293 where: short stacking energy: -353.237 Base-Backbone interact. energy: 1.911 local terms energy: -428.120509 where: bonds (distance) C4'-P energy: -75.494 bonds (distance) P-C4' energy: -74.799 flat angles C4'-P-C4' energy: -98.462 flat angles P-C4'-P energy: -63.010 tors. eta vs tors. theta energy: -116.355 Dist. restrs. and SS energy: -325.800 (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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1585.738208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.738208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.938208 (E_RNA) where: Base-Base interactions energy: -868.017 where: short stacking energy: -334.101 Base-Backbone interact. energy: -0.416 local terms energy: -400.504675 where: bonds (distance) C4'-P energy: -80.396 bonds (distance) P-C4' energy: -77.449 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -111.556 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1568.624424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.624424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.224424 (E_RNA) where: Base-Base interactions energy: -875.749 where: short stacking energy: -333.621 Base-Backbone interact. energy: -0.314 local terms energy: -390.162170 where: bonds (distance) C4'-P energy: -77.613 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -86.366 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -117.242 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1421.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.953265 (E_RNA) where: Base-Base interactions energy: -773.675 where: short stacking energy: -290.569 Base-Backbone interact. energy: 1.081 local terms energy: -368.359365 where: bonds (distance) C4'-P energy: -82.237 bonds (distance) P-C4' energy: -74.982 flat angles C4'-P-C4' energy: -86.372 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -84.550 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: 429 Temperature: 0.900000 Total energy: -1971.782005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.782005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.182005 (E_RNA) where: Base-Base interactions energy: -1163.068 where: short stacking energy: -476.929 Base-Backbone interact. energy: -1.664 local terms energy: -488.449337 where: bonds (distance) C4'-P energy: -84.338 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -70.906 tors. eta vs tors. theta energy: -154.631 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: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1994.596985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.596985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.996985 (E_RNA) where: Base-Base interactions energy: -1162.601 where: short stacking energy: -463.253 Base-Backbone interact. energy: -1.529 local terms energy: -511.866632 where: bonds (distance) C4'-P energy: -88.444 bonds (distance) P-C4' energy: -91.541 flat angles C4'-P-C4' energy: -107.994 flat angles P-C4'-P energy: -65.893 tors. eta vs tors. theta energy: -157.994 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1928.897421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.897421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.097421 (E_RNA) where: Base-Base interactions energy: -1117.855 where: short stacking energy: -452.582 Base-Backbone interact. energy: -2.629 local terms energy: -500.613459 where: bonds (distance) C4'-P energy: -85.651 bonds (distance) P-C4' energy: -83.254 flat angles C4'-P-C4' energy: -104.954 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -152.923 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: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1893.459261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.459261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.459261 (E_RNA) where: Base-Base interactions energy: -1090.902 where: short stacking energy: -450.907 Base-Backbone interact. energy: 0.097 local terms energy: -487.654562 where: bonds (distance) C4'-P energy: -83.639 bonds (distance) P-C4' energy: -80.384 flat angles C4'-P-C4' energy: -101.108 flat angles P-C4'-P energy: -68.944 tors. eta vs tors. theta energy: -153.579 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1817.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.065540 (E_RNA) where: Base-Base interactions energy: -1026.285 where: short stacking energy: -416.870 Base-Backbone interact. energy: -1.288 local terms energy: -465.491749 where: bonds (distance) C4'-P energy: -87.100 bonds (distance) P-C4' energy: -85.151 flat angles C4'-P-C4' energy: -104.792 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -145.424 Dist. restrs. and SS energy: -324.000 (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: 429 Temperature: 1.150000 Total energy: -1782.792155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.792155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.592155 (E_RNA) where: Base-Base interactions energy: -1019.025 where: short stacking energy: -401.120 Base-Backbone interact. energy: 0.620 local terms energy: -460.187220 where: bonds (distance) C4'-P energy: -94.139 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -101.980 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -131.620 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1678.682933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.682933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.482933 (E_RNA) where: Base-Base interactions energy: -946.021 where: short stacking energy: -394.303 Base-Backbone interact. energy: 0.495 local terms energy: -437.957119 where: bonds (distance) C4'-P energy: -77.506 bonds (distance) P-C4' energy: -74.366 flat angles C4'-P-C4' energy: -92.401 flat angles P-C4'-P energy: -65.197 tors. eta vs tors. theta energy: -128.488 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1608.686917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.686917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.886917 (E_RNA) where: Base-Base interactions energy: -910.779 where: short stacking energy: -355.671 Base-Backbone interact. energy: 2.131 local terms energy: -392.239428 where: bonds (distance) C4'-P energy: -76.130 bonds (distance) P-C4' energy: -69.646 flat angles C4'-P-C4' energy: -89.020 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -113.166 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1540.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.394910 (E_RNA) where: Base-Base interactions energy: -844.076 where: short stacking energy: -336.140 Base-Backbone interact. energy: -1.213 local terms energy: -389.105361 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -92.919 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -106.236 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1410.896051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.896051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.696051 (E_RNA) where: Base-Base interactions energy: -749.339 where: short stacking energy: -311.248 Base-Backbone interact. energy: 2.380 local terms energy: -377.737397 where: bonds (distance) C4'-P energy: -67.707 bonds (distance) P-C4' energy: -65.855 flat angles C4'-P-C4' energy: -91.313 flat angles P-C4'-P energy: -55.676 tors. eta vs tors. theta energy: -97.187 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2021.776546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.776546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.576546 (E_RNA) where: Base-Base interactions energy: -1174.823 where: short stacking energy: -503.494 Base-Backbone interact. energy: 1.152 local terms energy: -516.905174 where: bonds (distance) C4'-P energy: -76.608 bonds (distance) P-C4' energy: -91.403 flat angles C4'-P-C4' energy: -103.811 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -162.788 Dist. restrs. and SS energy: -331.200 (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: 430 Temperature: 0.950000 Total energy: -1932.667567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.667567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.067567 (E_RNA) where: Base-Base interactions energy: -1126.148 where: short stacking energy: -452.040 Base-Backbone interact. energy: -1.462 local terms energy: -477.456855 where: bonds (distance) C4'-P energy: -88.737 bonds (distance) P-C4' energy: -79.793 flat angles C4'-P-C4' energy: -98.915 flat angles P-C4'-P energy: -67.317 tors. eta vs tors. theta energy: -142.694 Dist. restrs. and SS energy: -327.600 (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: 430 Temperature: 1.000000 Total energy: -1906.599404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.599404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.199404 (E_RNA) where: Base-Base interactions energy: -1117.187 where: short stacking energy: -463.910 Base-Backbone interact. energy: -0.252 local terms energy: -468.760278 where: bonds (distance) C4'-P energy: -76.744 bonds (distance) P-C4' energy: -86.784 flat angles C4'-P-C4' energy: -91.501 flat angles P-C4'-P energy: -64.848 tors. eta vs tors. theta energy: -148.884 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1891.982139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.982139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.982139 (E_RNA) where: Base-Base interactions energy: -1087.584 where: short stacking energy: -444.418 Base-Backbone interact. energy: 5.573 local terms energy: -485.970678 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -79.835 flat angles C4'-P-C4' energy: -101.508 flat angles P-C4'-P energy: -72.192 tors. eta vs tors. theta energy: -148.170 Dist. restrs. and SS energy: -324.000 (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: 430 Temperature: 1.100000 Total energy: -1837.694555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.694555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.694555 (E_RNA) where: Base-Base interactions energy: -1076.450 where: short stacking energy: -436.795 Base-Backbone interact. energy: -0.427 local terms energy: -436.816884 where: bonds (distance) C4'-P energy: -81.443 bonds (distance) P-C4' energy: -75.522 flat angles C4'-P-C4' energy: -82.117 flat angles P-C4'-P energy: -56.177 tors. eta vs tors. theta energy: -141.558 Dist. restrs. and SS energy: -324.000 (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: 430 Temperature: 1.150000 Total energy: -1759.314446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.314446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.114446 (E_RNA) where: Base-Base interactions energy: -984.001 where: short stacking energy: -421.944 Base-Backbone interact. energy: 0.532 local terms energy: -435.645184 where: bonds (distance) C4'-P energy: -76.021 bonds (distance) P-C4' energy: -78.039 flat angles C4'-P-C4' energy: -90.710 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -142.417 Dist. restrs. and SS energy: -340.200 (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: 430 Temperature: 1.200000 Total energy: -1671.389933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.389933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.389933 (E_RNA) where: Base-Base interactions energy: -934.192 where: short stacking energy: -390.822 Base-Backbone interact. energy: -1.844 local terms energy: -429.353972 where: bonds (distance) C4'-P energy: -70.663 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -86.870 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -133.741 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1613.511172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.511172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.711172 (E_RNA) where: Base-Base interactions energy: -912.193 where: short stacking energy: -341.631 Base-Backbone interact. energy: -3.419 local terms energy: -390.099228 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -68.987 flat angles C4'-P-C4' energy: -86.899 flat angles P-C4'-P energy: -55.927 tors. eta vs tors. theta energy: -112.957 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1583.791473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.791473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.391473 (E_RNA) where: Base-Base interactions energy: -900.446 where: short stacking energy: -355.261 Base-Backbone interact. energy: -1.130 local terms energy: -379.816098 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -69.894 flat angles C4'-P-C4' energy: -81.178 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -115.351 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1361.905161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.905161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.905161 (E_RNA) where: Base-Base interactions energy: -729.653 where: short stacking energy: -283.002 Base-Backbone interact. energy: -0.510 local terms energy: -334.741658 where: bonds (distance) C4'-P energy: -64.767 bonds (distance) P-C4' energy: -72.847 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -46.415 tors. eta vs tors. theta energy: -78.220 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2012.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.991748 (E_RNA) where: Base-Base interactions energy: -1147.699 where: short stacking energy: -491.149 Base-Backbone interact. energy: -1.043 local terms energy: -531.249862 where: bonds (distance) C4'-P energy: -91.439 bonds (distance) P-C4' energy: -95.286 flat angles C4'-P-C4' energy: -99.197 flat angles P-C4'-P energy: -81.743 tors. eta vs tors. theta energy: -163.585 Dist. restrs. and SS energy: -333.000 (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: 431 Temperature: 0.950000 Total energy: -1942.810964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.810964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.810964 (E_RNA) where: Base-Base interactions energy: -1113.777 where: short stacking energy: -459.121 Base-Backbone interact. energy: -0.793 local terms energy: -504.240783 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -88.832 flat angles C4'-P-C4' energy: -104.389 flat angles P-C4'-P energy: -70.741 tors. eta vs tors. theta energy: -155.377 Dist. restrs. and SS energy: -324.000 (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: 431 Temperature: 1.000000 Total energy: -1917.240449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.240449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.640449 (E_RNA) where: Base-Base interactions energy: -1138.275 where: short stacking energy: -453.149 Base-Backbone interact. energy: 6.573 local terms energy: -475.938257 where: bonds (distance) C4'-P energy: -85.984 bonds (distance) P-C4' energy: -80.319 flat angles C4'-P-C4' energy: -95.451 flat angles P-C4'-P energy: -66.074 tors. eta vs tors. theta energy: -148.111 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: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1891.659487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.659487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.259487 (E_RNA) where: Base-Base interactions energy: -1089.969 where: short stacking energy: -430.470 Base-Backbone interact. energy: -0.477 local terms energy: -471.813186 where: bonds (distance) C4'-P energy: -83.844 bonds (distance) P-C4' energy: -73.761 flat angles C4'-P-C4' energy: -97.002 flat angles P-C4'-P energy: -69.033 tors. eta vs tors. theta energy: -148.173 Dist. restrs. and SS energy: -329.400 (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: 431 Temperature: 1.100000 Total energy: -1828.881835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.881835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.681835 (E_RNA) where: Base-Base interactions energy: -1050.553 where: short stacking energy: -442.508 Base-Backbone interact. energy: 0.337 local terms energy: -465.465036 where: bonds (distance) C4'-P energy: -84.272 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -98.332 flat angles P-C4'-P energy: -54.132 tors. eta vs tors. theta energy: -153.555 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1761.377149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.377149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.977149 (E_RNA) where: Base-Base interactions energy: -978.238 where: short stacking energy: -392.319 Base-Backbone interact. energy: -1.698 local terms energy: -452.041215 where: bonds (distance) C4'-P energy: -76.425 bonds (distance) P-C4' energy: -79.514 flat angles C4'-P-C4' energy: -97.262 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -130.300 Dist. restrs. and SS energy: -329.400 (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: 431 Temperature: 1.200000 Total energy: -1705.186632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.186632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.786632 (E_RNA) where: Base-Base interactions energy: -959.777 where: short stacking energy: -400.428 Base-Backbone interact. energy: -1.407 local terms energy: -423.602438 where: bonds (distance) C4'-P energy: -83.285 bonds (distance) P-C4' energy: -70.412 flat angles C4'-P-C4' energy: -92.046 flat angles P-C4'-P energy: -49.072 tors. eta vs tors. theta energy: -128.787 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1635.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.456698 (E_RNA) where: Base-Base interactions energy: -897.262 where: short stacking energy: -370.008 Base-Backbone interact. energy: 2.067 local terms energy: -416.261930 where: bonds (distance) C4'-P energy: -60.850 bonds (distance) P-C4' energy: -88.526 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -64.050 tors. eta vs tors. theta energy: -117.819 Dist. restrs. and SS energy: -324.000 (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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1600.842928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.842928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.242928 (E_RNA) where: Base-Base interactions energy: -897.543 where: short stacking energy: -362.367 Base-Backbone interact. energy: 0.319 local terms energy: -412.018896 where: bonds (distance) C4'-P energy: -79.328 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -96.456 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -121.462 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: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1380.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.049038 (E_RNA) where: Base-Base interactions energy: -769.747 where: short stacking energy: -306.100 Base-Backbone interact. energy: -0.146 local terms energy: -315.155325 where: bonds (distance) C4'-P energy: -64.511 bonds (distance) P-C4' energy: -67.463 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -99.726 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2002.592495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.592495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.392495 (E_RNA) where: Base-Base interactions energy: -1144.823 where: short stacking energy: -479.405 Base-Backbone interact. energy: -0.844 local terms energy: -525.725735 where: bonds (distance) C4'-P energy: -94.296 bonds (distance) P-C4' energy: -94.487 flat angles C4'-P-C4' energy: -100.334 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -164.382 Dist. restrs. and SS energy: -331.200 (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: 432 Temperature: 0.950000 Total energy: -1936.025302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.025302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.825302 (E_RNA) where: Base-Base interactions energy: -1111.847 where: short stacking energy: -454.123 Base-Backbone interact. energy: -1.004 local terms energy: -500.973768 where: bonds (distance) C4'-P energy: -94.084 bonds (distance) P-C4' energy: -68.896 flat angles C4'-P-C4' energy: -103.887 flat angles P-C4'-P energy: -76.595 tors. eta vs tors. theta energy: -157.511 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1893.125373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.125373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.525373 (E_RNA) where: Base-Base interactions energy: -1094.011 where: short stacking energy: -428.861 Base-Backbone interact. energy: -2.940 local terms energy: -477.574167 where: bonds (distance) C4'-P energy: -72.120 bonds (distance) P-C4' energy: -90.528 flat angles C4'-P-C4' energy: -98.513 flat angles P-C4'-P energy: -65.274 tors. eta vs tors. theta energy: -151.139 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1881.986684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.986684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.986684 (E_RNA) where: Base-Base interactions energy: -1091.568 where: short stacking energy: -445.121 Base-Backbone interact. energy: -2.219 local terms energy: -473.200163 where: bonds (distance) C4'-P energy: -92.233 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -92.787 flat angles P-C4'-P energy: -72.334 tors. eta vs tors. theta energy: -148.197 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1805.469989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.469989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.469989 (E_RNA) where: Base-Base interactions energy: -1016.467 where: short stacking energy: -414.650 Base-Backbone interact. energy: -1.118 local terms energy: -454.885146 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -78.969 flat angles C4'-P-C4' energy: -90.487 flat angles P-C4'-P energy: -64.333 tors. eta vs tors. theta energy: -152.725 Dist. restrs. and SS energy: -333.000 (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: 432 Temperature: 1.150000 Total energy: -1793.574054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.574054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.774054 (E_RNA) where: Base-Base interactions energy: -1022.184 where: short stacking energy: -392.814 Base-Backbone interact. energy: -1.347 local terms energy: -453.242936 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -96.313 flat angles P-C4'-P energy: -60.910 tors. eta vs tors. theta energy: -142.371 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1715.617985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.617985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.817985 (E_RNA) where: Base-Base interactions energy: -977.290 where: short stacking energy: -380.020 Base-Backbone interact. energy: -2.854 local terms energy: -427.674311 where: bonds (distance) C4'-P energy: -78.706 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -87.021 flat angles P-C4'-P energy: -66.553 tors. eta vs tors. theta energy: -131.149 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1657.643058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.643058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.843058 (E_RNA) where: Base-Base interactions energy: -910.064 where: short stacking energy: -364.338 Base-Backbone interact. energy: 0.278 local terms energy: -422.056921 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -71.229 flat angles C4'-P-C4' energy: -78.447 flat angles P-C4'-P energy: -57.809 tors. eta vs tors. theta energy: -134.662 Dist. restrs. and SS energy: -325.800 (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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1595.993005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.993005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.593005 (E_RNA) where: Base-Base interactions energy: -882.003 where: short stacking energy: -354.291 Base-Backbone interact. energy: -1.001 local terms energy: -410.588658 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -84.620 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -62.522 tors. eta vs tors. theta energy: -116.293 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1355.135847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.135847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.135847 (E_RNA) where: Base-Base interactions energy: -720.597 where: short stacking energy: -286.177 Base-Backbone interact. energy: 5.048 local terms energy: -351.586907 where: bonds (distance) C4'-P energy: -72.439 bonds (distance) P-C4' energy: -74.548 flat angles C4'-P-C4' energy: -76.972 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -76.693 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1997.259688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.259688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.859688 (E_RNA) where: Base-Base interactions energy: -1137.630 where: short stacking energy: -460.379 Base-Backbone interact. energy: -0.135 local terms energy: -521.093990 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -81.502 flat angles C4'-P-C4' energy: -101.000 flat angles P-C4'-P energy: -75.154 tors. eta vs tors. theta energy: -158.724 Dist. restrs. and SS energy: -338.400 (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: 433 Temperature: 0.950000 Total energy: -1947.033103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.033103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.433103 (E_RNA) where: Base-Base interactions energy: -1122.705 where: short stacking energy: -480.204 Base-Backbone interact. energy: -1.385 local terms energy: -495.342698 where: bonds (distance) C4'-P energy: -87.209 bonds (distance) P-C4' energy: -82.673 flat angles C4'-P-C4' energy: -103.429 flat angles P-C4'-P energy: -65.353 tors. eta vs tors. theta energy: -156.679 Dist. restrs. and SS energy: -327.600 (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: 433 Temperature: 1.000000 Total energy: -1897.087725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.087725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.487725 (E_RNA) where: Base-Base interactions energy: -1075.922 where: short stacking energy: -467.183 Base-Backbone interact. energy: -1.061 local terms energy: -492.504649 where: bonds (distance) C4'-P energy: -80.213 bonds (distance) P-C4' energy: -87.672 flat angles C4'-P-C4' energy: -97.031 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -152.585 Dist. restrs. and SS energy: -327.600 (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: 433 Temperature: 1.050000 Total energy: -1871.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.072181 (E_RNA) where: Base-Base interactions energy: -1066.697 where: short stacking energy: -448.640 Base-Backbone interact. energy: -3.361 local terms energy: -481.013703 where: bonds (distance) C4'-P energy: -83.042 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -92.797 flat angles P-C4'-P energy: -72.137 tors. eta vs tors. theta energy: -147.607 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1824.359118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.359118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.759118 (E_RNA) where: Base-Base interactions energy: -1049.000 where: short stacking energy: -435.731 Base-Backbone interact. energy: 3.064 local terms energy: -441.822726 where: bonds (distance) C4'-P energy: -62.649 bonds (distance) P-C4' energy: -67.713 flat angles C4'-P-C4' energy: -96.029 flat angles P-C4'-P energy: -62.640 tors. eta vs tors. theta energy: -152.792 Dist. restrs. and SS energy: -336.600 (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: -1751.412925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.412925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.212925 (E_RNA) where: Base-Base interactions energy: -991.456 where: short stacking energy: -405.045 Base-Backbone interact. energy: 5.655 local terms energy: -452.411681 where: bonds (distance) C4'-P energy: -70.600 bonds (distance) P-C4' energy: -86.914 flat angles C4'-P-C4' energy: -95.427 flat angles P-C4'-P energy: -56.956 tors. eta vs tors. theta energy: -142.514 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1689.612005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.612005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.012005 (E_RNA) where: Base-Base interactions energy: -945.783 where: short stacking energy: -364.875 Base-Backbone interact. energy: -0.742 local terms energy: -424.486587 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -82.172 flat angles C4'-P-C4' energy: -83.672 flat angles P-C4'-P energy: -63.775 tors. eta vs tors. theta energy: -139.742 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1662.008204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.008204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.008204 (E_RNA) where: Base-Base interactions energy: -937.318 where: short stacking energy: -358.858 Base-Backbone interact. energy: 2.307 local terms energy: -402.996333 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -98.013 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -122.378 Dist. restrs. and SS energy: -324.000 (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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1594.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.115630 (E_RNA) where: Base-Base interactions energy: -901.952 where: short stacking energy: -368.776 Base-Backbone interact. energy: -0.195 local terms energy: -384.968430 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -74.835 flat angles C4'-P-C4' energy: -79.989 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -115.654 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: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1339.326432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.326432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.726432 (E_RNA) where: Base-Base interactions energy: -695.043 where: short stacking energy: -277.476 Base-Backbone interact. energy: -0.458 local terms energy: -361.226069 where: bonds (distance) C4'-P energy: -63.363 bonds (distance) P-C4' energy: -74.892 flat angles C4'-P-C4' energy: -85.780 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -85.254 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: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2006.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.147952 (E_RNA) where: Base-Base interactions energy: -1165.133 where: short stacking energy: -485.973 Base-Backbone interact. energy: -2.371 local terms energy: -511.644719 where: bonds (distance) C4'-P energy: -88.168 bonds (distance) P-C4' energy: -83.972 flat angles C4'-P-C4' energy: -101.476 flat angles P-C4'-P energy: -69.861 tors. eta vs tors. theta energy: -168.167 Dist. restrs. and SS energy: -327.600 (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: 434 Temperature: 0.950000 Total energy: -1963.233488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.233488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.433488 (E_RNA) where: Base-Base interactions energy: -1104.245 where: short stacking energy: -457.508 Base-Backbone interact. energy: 1.243 local terms energy: -525.431043 where: bonds (distance) C4'-P energy: -91.163 bonds (distance) P-C4' energy: -86.751 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -155.958 Dist. restrs. and SS energy: -334.800 (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: 434 Temperature: 1.000000 Total energy: -1912.655726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.655726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.455726 (E_RNA) where: Base-Base interactions energy: -1096.884 where: short stacking energy: -449.110 Base-Backbone interact. energy: -2.590 local terms energy: -490.981803 where: bonds (distance) C4'-P energy: -83.296 bonds (distance) P-C4' energy: -79.496 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -155.001 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1896.853388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.853388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.653388 (E_RNA) where: Base-Base interactions energy: -1092.659 where: short stacking energy: -454.881 Base-Backbone interact. energy: -2.405 local terms energy: -479.590012 where: bonds (distance) C4'-P energy: -86.965 bonds (distance) P-C4' energy: -91.066 flat angles C4'-P-C4' energy: -86.796 flat angles P-C4'-P energy: -70.103 tors. eta vs tors. theta energy: -144.660 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: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1786.169808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.169808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.969808 (E_RNA) where: Base-Base interactions energy: -1013.170 where: short stacking energy: -414.669 Base-Backbone interact. energy: -0.828 local terms energy: -458.972014 where: bonds (distance) C4'-P energy: -81.945 bonds (distance) P-C4' energy: -74.050 flat angles C4'-P-C4' energy: -101.090 flat angles P-C4'-P energy: -62.820 tors. eta vs tors. theta energy: -139.067 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1748.711951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.711951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.511951 (E_RNA) where: Base-Base interactions energy: -1010.061 where: short stacking energy: -414.298 Base-Backbone interact. energy: 0.224 local terms energy: -434.674954 where: bonds (distance) C4'-P energy: -75.423 bonds (distance) P-C4' energy: -70.803 flat angles C4'-P-C4' energy: -94.298 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -135.197 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1648.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.167762 (E_RNA) where: Base-Base interactions energy: -914.926 where: short stacking energy: -372.283 Base-Backbone interact. energy: -2.868 local terms energy: -421.373065 where: bonds (distance) C4'-P energy: -86.146 bonds (distance) P-C4' energy: -70.978 flat angles C4'-P-C4' energy: -85.885 flat angles P-C4'-P energy: -60.581 tors. eta vs tors. theta energy: -117.783 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1636.252335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.252335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.452335 (E_RNA) where: Base-Base interactions energy: -934.495 where: short stacking energy: -384.670 Base-Backbone interact. energy: 0.765 local terms energy: -385.723009 where: bonds (distance) C4'-P energy: -63.561 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -83.430 flat angles P-C4'-P energy: -54.678 tors. eta vs tors. theta energy: -122.252 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1579.610861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.610861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.810861 (E_RNA) where: Base-Base interactions energy: -905.179 where: short stacking energy: -359.159 Base-Backbone interact. energy: 7.227 local terms energy: -382.858528 where: bonds (distance) C4'-P energy: -74.478 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -79.049 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -120.075 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1387.666560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.466560 (E_RNA) where: Base-Base interactions energy: -754.647 where: short stacking energy: -286.989 Base-Backbone interact. energy: 1.175 local terms energy: -347.993990 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -59.011 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -99.575 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: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2015.243681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.243681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.643681 (E_RNA) where: Base-Base interactions energy: -1168.123 where: short stacking energy: -494.823 Base-Backbone interact. energy: -0.896 local terms energy: -518.624260 where: bonds (distance) C4'-P energy: -100.790 bonds (distance) P-C4' energy: -88.770 flat angles C4'-P-C4' energy: -107.573 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -163.655 Dist. restrs. and SS energy: -327.600 (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: 435 Temperature: 0.950000 Total energy: -1949.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.826154 (E_RNA) where: Base-Base interactions energy: -1131.514 where: short stacking energy: -483.540 Base-Backbone interact. energy: 1.833 local terms energy: -492.145054 where: bonds (distance) C4'-P energy: -74.698 bonds (distance) P-C4' energy: -82.254 flat angles C4'-P-C4' energy: -106.999 flat angles P-C4'-P energy: -77.526 tors. eta vs tors. theta energy: -150.668 Dist. restrs. and SS energy: -327.600 (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: 435 Temperature: 1.000000 Total energy: -1903.107067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.107067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.907067 (E_RNA) where: Base-Base interactions energy: -1096.702 where: short stacking energy: -448.632 Base-Backbone interact. energy: 3.798 local terms energy: -497.002906 where: bonds (distance) C4'-P energy: -81.119 bonds (distance) P-C4' energy: -85.819 flat angles C4'-P-C4' energy: -102.296 flat angles P-C4'-P energy: -73.212 tors. eta vs tors. theta energy: -154.557 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1876.487633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.487633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.887633 (E_RNA) where: Base-Base interactions energy: -1087.759 where: short stacking energy: -433.458 Base-Backbone interact. energy: 0.784 local terms energy: -470.912401 where: bonds (distance) C4'-P energy: -90.330 bonds (distance) P-C4' energy: -77.750 flat angles C4'-P-C4' energy: -92.642 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -146.327 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1807.536180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.536180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.736180 (E_RNA) where: Base-Base interactions energy: -1037.195 where: short stacking energy: -420.697 Base-Backbone interact. energy: 1.387 local terms energy: -445.928096 where: bonds (distance) C4'-P energy: -77.376 bonds (distance) P-C4' energy: -65.207 flat angles C4'-P-C4' energy: -93.604 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -143.008 Dist. restrs. and SS energy: -325.800 (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: 435 Temperature: 1.150000 Total energy: -1798.616349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.616349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.616349 (E_RNA) where: Base-Base interactions energy: -1050.127 where: short stacking energy: -440.342 Base-Backbone interact. energy: -1.817 local terms energy: -431.671982 where: bonds (distance) C4'-P energy: -71.930 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -93.564 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -137.051 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1677.913119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.913119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.713119 (E_RNA) where: Base-Base interactions energy: -937.489 where: short stacking energy: -367.903 Base-Backbone interact. energy: -0.856 local terms energy: -417.368419 where: bonds (distance) C4'-P energy: -85.966 bonds (distance) P-C4' energy: -69.324 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -54.574 tors. eta vs tors. theta energy: -119.656 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1653.055463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.055463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.855463 (E_RNA) where: Base-Base interactions energy: -922.009 where: short stacking energy: -369.387 Base-Backbone interact. energy: 0.284 local terms energy: -409.130148 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -65.902 flat angles C4'-P-C4' energy: -102.570 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -135.073 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1599.951596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.951596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.751596 (E_RNA) where: Base-Base interactions energy: -884.668 where: short stacking energy: -324.848 Base-Backbone interact. energy: 2.736 local terms energy: -422.820122 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -83.578 flat angles C4'-P-C4' energy: -100.843 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -106.439 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: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1453.693338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.693338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.893338 (E_RNA) where: Base-Base interactions energy: -802.160 where: short stacking energy: -309.897 Base-Backbone interact. energy: -0.099 local terms energy: -361.634164 where: bonds (distance) C4'-P energy: -63.330 bonds (distance) P-C4' energy: -61.015 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -100.515 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1991.202692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.202692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.602692 (E_RNA) where: Base-Base interactions energy: -1132.188 where: short stacking energy: -476.951 Base-Backbone interact. energy: -0.112 local terms energy: -522.302410 where: bonds (distance) C4'-P energy: -91.360 bonds (distance) P-C4' energy: -83.975 flat angles C4'-P-C4' energy: -106.825 flat angles P-C4'-P energy: -75.364 tors. eta vs tors. theta energy: -164.778 Dist. restrs. and SS energy: -336.600 (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: 436 Temperature: 0.950000 Total energy: -1943.643311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.643311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.443311 (E_RNA) where: Base-Base interactions energy: -1120.227 where: short stacking energy: -476.092 Base-Backbone interact. energy: -0.611 local terms energy: -509.604721 where: bonds (distance) C4'-P energy: -95.614 bonds (distance) P-C4' energy: -84.026 flat angles C4'-P-C4' energy: -106.781 flat angles P-C4'-P energy: -67.585 tors. eta vs tors. theta energy: -155.600 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: 436 Temperature: 1.000000 Total energy: -1887.609653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.609653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.809653 (E_RNA) where: Base-Base interactions energy: -1112.962 where: short stacking energy: -455.732 Base-Backbone interact. energy: -0.242 local terms energy: -466.604960 where: bonds (distance) C4'-P energy: -87.322 bonds (distance) P-C4' energy: -70.801 flat angles C4'-P-C4' energy: -90.718 flat angles P-C4'-P energy: -58.693 tors. eta vs tors. theta energy: -159.071 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: 436 Temperature: 1.050000 Total energy: -1867.059280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.259280 (E_RNA) where: Base-Base interactions energy: -1052.895 where: short stacking energy: -452.886 Base-Backbone interact. energy: -0.184 local terms energy: -488.179712 where: bonds (distance) C4'-P energy: -80.830 bonds (distance) P-C4' energy: -95.157 flat angles C4'-P-C4' energy: -98.998 flat angles P-C4'-P energy: -62.301 tors. eta vs tors. theta energy: -150.894 Dist. restrs. and SS energy: -325.800 (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: 436 Temperature: 1.100000 Total energy: -1793.513405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.513405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.513405 (E_RNA) where: Base-Base interactions energy: -1020.881 where: short stacking energy: -402.869 Base-Backbone interact. energy: -0.851 local terms energy: -438.781687 where: bonds (distance) C4'-P energy: -71.912 bonds (distance) P-C4' energy: -84.626 flat angles C4'-P-C4' energy: -91.702 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -131.367 Dist. restrs. and SS energy: -333.000 (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: 436 Temperature: 1.150000 Total energy: -1801.781062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.781062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.581062 (E_RNA) where: Base-Base interactions energy: -1025.663 where: short stacking energy: -431.514 Base-Backbone interact. energy: -1.298 local terms energy: -452.620003 where: bonds (distance) C4'-P energy: -75.791 bonds (distance) P-C4' energy: -73.339 flat angles C4'-P-C4' energy: -94.814 flat angles P-C4'-P energy: -64.750 tors. eta vs tors. theta energy: -143.925 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1683.568675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.568675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.768675 (E_RNA) where: Base-Base interactions energy: -935.896 where: short stacking energy: -394.117 Base-Backbone interact. energy: -0.282 local terms energy: -421.590330 where: bonds (distance) C4'-P energy: -78.201 bonds (distance) P-C4' energy: -80.577 flat angles C4'-P-C4' energy: -93.184 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -123.308 Dist. restrs. and SS energy: -325.800 (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: 436 Temperature: 1.250000 Total energy: -1626.681870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.681870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.681870 (E_RNA) where: Base-Base interactions energy: -933.226 where: short stacking energy: -376.933 Base-Backbone interact. energy: -1.232 local terms energy: -377.223964 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -69.089 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -118.552 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1568.814811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.814811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.814811 (E_RNA) where: Base-Base interactions energy: -905.997 where: short stacking energy: -351.861 Base-Backbone interact. energy: 1.197 local terms energy: -385.014458 where: bonds (distance) C4'-P energy: -86.625 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -82.355 flat angles P-C4'-P energy: -54.237 tors. eta vs tors. theta energy: -107.307 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: 436 Temperature: 1.350000 Total energy: -1413.688484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.688484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.488484 (E_RNA) where: Base-Base interactions energy: -798.900 where: short stacking energy: -311.307 Base-Backbone interact. energy: 1.250 local terms energy: -347.837959 where: bonds (distance) C4'-P energy: -71.787 bonds (distance) P-C4' energy: -66.387 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -96.923 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2005.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.387962 (E_RNA) where: Base-Base interactions energy: -1144.478 where: short stacking energy: -467.129 Base-Backbone interact. energy: -1.143 local terms energy: -524.767661 where: bonds (distance) C4'-P energy: -95.164 bonds (distance) P-C4' energy: -87.578 flat angles C4'-P-C4' energy: -107.371 flat angles P-C4'-P energy: -73.044 tors. eta vs tors. theta energy: -161.610 Dist. restrs. and SS energy: -334.800 (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: 437 Temperature: 0.950000 Total energy: -1952.182063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.182063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.182063 (E_RNA) where: Base-Base interactions energy: -1111.653 where: short stacking energy: -473.790 Base-Backbone interact. energy: 1.272 local terms energy: -517.800816 where: bonds (distance) C4'-P energy: -85.892 bonds (distance) P-C4' energy: -99.404 flat angles C4'-P-C4' energy: -94.494 flat angles P-C4'-P energy: -82.763 tors. eta vs tors. theta energy: -155.248 Dist. restrs. and SS energy: -324.000 (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: 437 Temperature: 1.000000 Total energy: -1909.129228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.129228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.529228 (E_RNA) where: Base-Base interactions energy: -1119.895 where: short stacking energy: -467.228 Base-Backbone interact. energy: 5.978 local terms energy: -485.612159 where: bonds (distance) C4'-P energy: -86.415 bonds (distance) P-C4' energy: -86.297 flat angles C4'-P-C4' energy: -90.070 flat angles P-C4'-P energy: -67.754 tors. eta vs tors. theta energy: -155.076 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1871.534958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.534958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.334958 (E_RNA) where: Base-Base interactions energy: -1057.618 where: short stacking energy: -429.285 Base-Backbone interact. energy: -0.908 local terms energy: -481.809220 where: bonds (distance) C4'-P energy: -84.589 bonds (distance) P-C4' energy: -79.843 flat angles C4'-P-C4' energy: -103.590 flat angles P-C4'-P energy: -73.625 tors. eta vs tors. theta energy: -140.161 Dist. restrs. and SS energy: -331.200 (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: 437 Temperature: 1.100000 Total energy: -1825.317014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.317014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.117014 (E_RNA) where: Base-Base interactions energy: -1064.005 where: short stacking energy: -436.364 Base-Backbone interact. energy: -0.191 local terms energy: -447.920781 where: bonds (distance) C4'-P energy: -83.207 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -95.745 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -147.415 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1793.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.769297 (E_RNA) where: Base-Base interactions energy: -1035.117 where: short stacking energy: -424.785 Base-Backbone interact. energy: 0.400 local terms energy: -442.052357 where: bonds (distance) C4'-P energy: -71.379 bonds (distance) P-C4' energy: -66.242 flat angles C4'-P-C4' energy: -95.919 flat angles P-C4'-P energy: -55.765 tors. eta vs tors. theta energy: -152.746 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1705.850439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.850439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.050439 (E_RNA) where: Base-Base interactions energy: -991.741 where: short stacking energy: -410.019 Base-Backbone interact. energy: -1.761 local terms energy: -413.547593 where: bonds (distance) C4'-P energy: -74.398 bonds (distance) P-C4' energy: -65.366 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -58.246 tors. eta vs tors. theta energy: -129.446 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1652.957898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.957898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.357898 (E_RNA) where: Base-Base interactions energy: -930.129 where: short stacking energy: -363.641 Base-Backbone interact. energy: 2.607 local terms energy: -415.836012 where: bonds (distance) C4'-P energy: -85.543 bonds (distance) P-C4' energy: -76.243 flat angles C4'-P-C4' energy: -83.778 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -115.672 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1568.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.829796 (E_RNA) where: Base-Base interactions energy: -894.697 where: short stacking energy: -359.141 Base-Backbone interact. energy: -1.539 local terms energy: -371.593984 where: bonds (distance) C4'-P energy: -63.369 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -82.677 flat angles P-C4'-P energy: -51.678 tors. eta vs tors. theta energy: -112.912 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1497.550051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.550051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.750051 (E_RNA) where: Base-Base interactions energy: -833.358 where: short stacking energy: -321.545 Base-Backbone interact. energy: 7.916 local terms energy: -382.307819 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -74.454 flat angles C4'-P-C4' energy: -80.206 flat angles P-C4'-P energy: -53.555 tors. eta vs tors. theta energy: -110.688 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: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1978.406193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.406193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.806193 (E_RNA) where: Base-Base interactions energy: -1139.566 where: short stacking energy: -481.345 Base-Backbone interact. energy: 2.078 local terms energy: -522.318099 where: bonds (distance) C4'-P energy: -90.218 bonds (distance) P-C4' energy: -89.874 flat angles C4'-P-C4' energy: -111.199 flat angles P-C4'-P energy: -78.897 tors. eta vs tors. theta energy: -152.130 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1983.069269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.069269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.869269 (E_RNA) where: Base-Base interactions energy: -1154.998 where: short stacking energy: -484.284 Base-Backbone interact. energy: -0.643 local terms energy: -505.228010 where: bonds (distance) C4'-P energy: -80.102 bonds (distance) P-C4' energy: -97.246 flat angles C4'-P-C4' energy: -99.910 flat angles P-C4'-P energy: -71.280 tors. eta vs tors. theta energy: -156.691 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1912.539975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.539975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.139975 (E_RNA) where: Base-Base interactions energy: -1109.926 where: short stacking energy: -450.351 Base-Backbone interact. energy: 1.646 local terms energy: -501.859843 where: bonds (distance) C4'-P energy: -80.744 bonds (distance) P-C4' energy: -92.047 flat angles C4'-P-C4' energy: -102.575 flat angles P-C4'-P energy: -75.162 tors. eta vs tors. theta energy: -151.332 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: 438 Temperature: 1.050000 Total energy: -1866.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.718546 (E_RNA) where: Base-Base interactions energy: -1071.076 where: short stacking energy: -431.074 Base-Backbone interact. energy: -3.034 local terms energy: -464.609074 where: bonds (distance) C4'-P energy: -77.200 bonds (distance) P-C4' energy: -80.011 flat angles C4'-P-C4' energy: -97.164 flat angles P-C4'-P energy: -60.115 tors. eta vs tors. theta energy: -150.119 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1832.079059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.079059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.479059 (E_RNA) where: Base-Base interactions energy: -1074.197 where: short stacking energy: -438.926 Base-Backbone interact. energy: 3.925 local terms energy: -452.206908 where: bonds (distance) C4'-P energy: -72.004 bonds (distance) P-C4' energy: -72.068 flat angles C4'-P-C4' energy: -101.484 flat angles P-C4'-P energy: -62.813 tors. eta vs tors. theta energy: -143.837 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1761.095165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.095165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.695165 (E_RNA) where: Base-Base interactions energy: -995.959 where: short stacking energy: -417.333 Base-Backbone interact. energy: -0.309 local terms energy: -435.426908 where: bonds (distance) C4'-P energy: -72.363 bonds (distance) P-C4' energy: -73.536 flat angles C4'-P-C4' energy: -84.971 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -139.593 Dist. restrs. and SS energy: -329.400 (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: 438 Temperature: 1.200000 Total energy: -1657.192794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.192794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.392794 (E_RNA) where: Base-Base interactions energy: -920.744 where: short stacking energy: -390.743 Base-Backbone interact. energy: 1.718 local terms energy: -421.365923 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -84.446 flat angles C4'-P-C4' energy: -87.961 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -126.979 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1652.588983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.588983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.988983 (E_RNA) where: Base-Base interactions energy: -929.705 where: short stacking energy: -370.235 Base-Backbone interact. energy: 6.061 local terms energy: -410.344235 where: bonds (distance) C4'-P energy: -69.409 bonds (distance) P-C4' energy: -76.675 flat angles C4'-P-C4' energy: -86.287 flat angles P-C4'-P energy: -54.785 tors. eta vs tors. theta energy: -123.188 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1536.362644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.362644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.562644 (E_RNA) where: Base-Base interactions energy: -855.654 where: short stacking energy: -338.498 Base-Backbone interact. energy: -0.866 local terms energy: -390.042737 where: bonds (distance) C4'-P energy: -78.214 bonds (distance) P-C4' energy: -71.940 flat angles C4'-P-C4' energy: -84.283 flat angles P-C4'-P energy: -50.550 tors. eta vs tors. theta energy: -105.056 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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1567.683954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.683954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.483954 (E_RNA) where: Base-Base interactions energy: -907.023 where: short stacking energy: -355.066 Base-Backbone interact. energy: -2.501 local terms energy: -371.959412 where: bonds (distance) C4'-P energy: -63.525 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -78.429 flat angles P-C4'-P energy: -52.429 tors. eta vs tors. theta energy: -112.583 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1975.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.790625 (E_RNA) where: Base-Base interactions energy: -1138.262 where: short stacking energy: -469.650 Base-Backbone interact. energy: -2.911 local terms energy: -513.617900 where: bonds (distance) C4'-P energy: -84.766 bonds (distance) P-C4' energy: -101.843 flat angles C4'-P-C4' energy: -109.091 flat angles P-C4'-P energy: -73.732 tors. eta vs tors. theta energy: -144.187 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1976.328990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.328990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.728990 (E_RNA) where: Base-Base interactions energy: -1156.436 where: short stacking energy: -487.105 Base-Backbone interact. energy: -0.449 local terms energy: -500.844280 where: bonds (distance) C4'-P energy: -81.507 bonds (distance) P-C4' energy: -86.394 flat angles C4'-P-C4' energy: -103.447 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -162.854 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: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1888.386564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.386564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.186564 (E_RNA) where: Base-Base interactions energy: -1061.039 where: short stacking energy: -453.149 Base-Backbone interact. energy: -0.924 local terms energy: -504.223202 where: bonds (distance) C4'-P energy: -90.047 bonds (distance) P-C4' energy: -82.524 flat angles C4'-P-C4' energy: -100.383 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -157.408 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1815.559486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.559486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.759486 (E_RNA) where: Base-Base interactions energy: -1043.957 where: short stacking energy: -411.885 Base-Backbone interact. energy: 2.450 local terms energy: -457.252495 where: bonds (distance) C4'-P energy: -85.088 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -97.553 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -139.150 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: 439 Temperature: 1.100000 Total energy: -1844.360803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.360803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.360803 (E_RNA) where: Base-Base interactions energy: -1072.081 where: short stacking energy: -457.511 Base-Backbone interact. energy: -1.011 local terms energy: -465.268913 where: bonds (distance) C4'-P energy: -79.035 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -99.817 flat angles P-C4'-P energy: -66.372 tors. eta vs tors. theta energy: -149.102 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1763.596235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.596235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.796235 (E_RNA) where: Base-Base interactions energy: -975.087 where: short stacking energy: -403.227 Base-Backbone interact. energy: -1.792 local terms energy: -460.917829 where: bonds (distance) C4'-P energy: -82.106 bonds (distance) P-C4' energy: -84.098 flat angles C4'-P-C4' energy: -96.103 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -138.693 Dist. restrs. and SS energy: -325.800 (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: 439 Temperature: 1.200000 Total energy: -1668.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.616489 (E_RNA) where: Base-Base interactions energy: -936.894 where: short stacking energy: -380.648 Base-Backbone interact. energy: -1.553 local terms energy: -406.169416 where: bonds (distance) C4'-P energy: -73.704 bonds (distance) P-C4' energy: -67.742 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -50.962 tors. eta vs tors. theta energy: -133.217 Dist. restrs. and SS energy: -324.000 (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: 439 Temperature: 1.250000 Total energy: -1637.663099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.663099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.663099 (E_RNA) where: Base-Base interactions energy: -924.850 where: short stacking energy: -366.442 Base-Backbone interact. energy: -1.506 local terms energy: -405.307748 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -60.863 flat angles C4'-P-C4' energy: -85.251 flat angles P-C4'-P energy: -65.374 tors. eta vs tors. theta energy: -121.615 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1496.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.069540 (E_RNA) where: Base-Base interactions energy: -831.300 where: short stacking energy: -333.004 Base-Backbone interact. energy: 1.269 local terms energy: -368.038508 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -79.879 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -87.945 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: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1536.816875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.816875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.016875 (E_RNA) where: Base-Base interactions energy: -897.713 where: short stacking energy: -339.144 Base-Backbone interact. energy: 1.161 local terms energy: -368.465021 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -76.316 flat angles C4'-P-C4' energy: -76.616 flat angles P-C4'-P energy: -50.130 tors. eta vs tors. theta energy: -101.664 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: 440 Temperature: 0.900000 Total energy: -1975.943019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.943019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.943019 (E_RNA) where: Base-Base interactions energy: -1134.556 where: short stacking energy: -457.237 Base-Backbone interact. energy: -1.012 local terms energy: -516.374608 where: bonds (distance) C4'-P energy: -99.108 bonds (distance) P-C4' energy: -90.917 flat angles C4'-P-C4' energy: -100.496 flat angles P-C4'-P energy: -72.287 tors. eta vs tors. theta energy: -153.567 Dist. restrs. and SS energy: -324.000 (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: 440 Temperature: 0.950000 Total energy: -1981.058227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.058227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.058227 (E_RNA) where: Base-Base interactions energy: -1144.318 where: short stacking energy: -487.127 Base-Backbone interact. energy: 0.311 local terms energy: -522.051047 where: bonds (distance) C4'-P energy: -101.516 bonds (distance) P-C4' energy: -87.379 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -62.191 tors. eta vs tors. theta energy: -168.886 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: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1919.677388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.677388 (E_RNA) where: Base-Base interactions energy: -1108.186 where: short stacking energy: -461.928 Base-Backbone interact. energy: -2.423 local terms energy: -485.069009 where: bonds (distance) C4'-P energy: -79.921 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -105.944 flat angles P-C4'-P energy: -65.813 tors. eta vs tors. theta energy: -157.239 Dist. restrs. and SS energy: -324.000 (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: 440 Temperature: 1.050000 Total energy: -1832.091326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.091326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.091326 (E_RNA) where: Base-Base interactions energy: -1043.556 where: short stacking energy: -422.819 Base-Backbone interact. energy: 5.343 local terms energy: -460.878156 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -75.006 flat angles C4'-P-C4' energy: -96.719 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -140.383 Dist. restrs. and SS energy: -333.000 (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: 440 Temperature: 1.100000 Total energy: -1848.276763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.276763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.476763 (E_RNA) where: Base-Base interactions energy: -1076.150 where: short stacking energy: -443.405 Base-Backbone interact. energy: -1.143 local terms energy: -463.184188 where: bonds (distance) C4'-P energy: -83.183 bonds (distance) P-C4' energy: -86.342 flat angles C4'-P-C4' energy: -90.864 flat angles P-C4'-P energy: -59.461 tors. eta vs tors. theta energy: -143.334 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: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1767.764768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.764768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.364768 (E_RNA) where: Base-Base interactions energy: -1006.787 where: short stacking energy: -412.840 Base-Backbone interact. energy: 0.450 local terms energy: -432.027785 where: bonds (distance) C4'-P energy: -71.353 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -92.933 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -143.533 Dist. restrs. and SS energy: -329.400 (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: 440 Temperature: 1.200000 Total energy: -1660.342192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.342192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.342192 (E_RNA) where: Base-Base interactions energy: -929.210 where: short stacking energy: -389.384 Base-Backbone interact. energy: 5.756 local terms energy: -421.888099 where: bonds (distance) C4'-P energy: -74.025 bonds (distance) P-C4' energy: -82.068 flat angles C4'-P-C4' energy: -81.732 flat angles P-C4'-P energy: -59.952 tors. eta vs tors. theta energy: -124.110 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1623.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.350264 (E_RNA) where: Base-Base interactions energy: -901.960 where: short stacking energy: -341.252 Base-Backbone interact. energy: -0.655 local terms energy: -400.735156 where: bonds (distance) C4'-P energy: -77.992 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -90.283 flat angles P-C4'-P energy: -52.486 tors. eta vs tors. theta energy: -110.130 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1534.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.426919 (E_RNA) where: Base-Base interactions energy: -854.692 where: short stacking energy: -329.902 Base-Backbone interact. energy: 1.354 local terms energy: -395.088992 where: bonds (distance) C4'-P energy: -64.418 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -99.493 flat angles P-C4'-P energy: -56.589 tors. eta vs tors. theta energy: -105.870 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1377.791686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.791686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.791686 (E_RNA) where: Base-Base interactions energy: -759.359 where: short stacking energy: -268.217 Base-Backbone interact. energy: -1.218 local terms energy: -338.213863 where: bonds (distance) C4'-P energy: -63.148 bonds (distance) P-C4' energy: -70.215 flat angles C4'-P-C4' energy: -82.810 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -78.349 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1956.929474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.929474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.129474 (E_RNA) where: Base-Base interactions energy: -1118.230 where: short stacking energy: -487.468 Base-Backbone interact. energy: -1.212 local terms energy: -511.688328 where: bonds (distance) C4'-P energy: -90.194 bonds (distance) P-C4' energy: -88.233 flat angles C4'-P-C4' energy: -106.279 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -153.885 Dist. restrs. and SS energy: -325.800 (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: 441 Temperature: 0.950000 Total energy: -1988.666702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.666702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.866702 (E_RNA) where: Base-Base interactions energy: -1156.349 where: short stacking energy: -480.395 Base-Backbone interact. energy: -1.515 local terms energy: -514.003005 where: bonds (distance) C4'-P energy: -86.616 bonds (distance) P-C4' energy: -86.348 flat angles C4'-P-C4' energy: -99.097 flat angles P-C4'-P energy: -76.711 tors. eta vs tors. theta energy: -165.231 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: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1893.147535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.147535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.347535 (E_RNA) where: Base-Base interactions energy: -1088.960 where: short stacking energy: -439.366 Base-Backbone interact. energy: -0.780 local terms energy: -486.607895 where: bonds (distance) C4'-P energy: -81.444 bonds (distance) P-C4' energy: -81.370 flat angles C4'-P-C4' energy: -102.151 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -151.714 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1878.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.104343 (E_RNA) where: Base-Base interactions energy: -1099.546 where: short stacking energy: -446.573 Base-Backbone interact. energy: -1.640 local terms energy: -460.918826 where: bonds (distance) C4'-P energy: -66.809 bonds (distance) P-C4' energy: -80.625 flat angles C4'-P-C4' energy: -102.944 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -147.933 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1789.420507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.420507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.820507 (E_RNA) where: Base-Base interactions energy: -1024.921 where: short stacking energy: -424.235 Base-Backbone interact. energy: 3.063 local terms energy: -448.963130 where: bonds (distance) C4'-P energy: -79.535 bonds (distance) P-C4' energy: -77.405 flat angles C4'-P-C4' energy: -98.940 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -137.485 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1788.688727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.688727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.488727 (E_RNA) where: Base-Base interactions energy: -1050.019 where: short stacking energy: -436.962 Base-Backbone interact. energy: 1.727 local terms energy: -427.197023 where: bonds (distance) C4'-P energy: -67.997 bonds (distance) P-C4' energy: -73.812 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -60.592 tors. eta vs tors. theta energy: -144.260 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: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1663.648115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.648115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.848115 (E_RNA) where: Base-Base interactions energy: -913.594 where: short stacking energy: -375.622 Base-Backbone interact. energy: 2.420 local terms energy: -435.674327 where: bonds (distance) C4'-P energy: -73.916 bonds (distance) P-C4' energy: -76.412 flat angles C4'-P-C4' energy: -92.528 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -128.629 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1619.334575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.334575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.334575 (E_RNA) where: Base-Base interactions energy: -915.813 where: short stacking energy: -360.530 Base-Backbone interact. energy: 0.831 local terms energy: -407.351864 where: bonds (distance) C4'-P energy: -63.586 bonds (distance) P-C4' energy: -93.347 flat angles C4'-P-C4' energy: -89.477 flat angles P-C4'-P energy: -53.993 tors. eta vs tors. theta energy: -106.948 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1554.442964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.442964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.242964 (E_RNA) where: Base-Base interactions energy: -860.378 where: short stacking energy: -340.854 Base-Backbone interact. energy: 0.262 local terms energy: -399.126654 where: bonds (distance) C4'-P energy: -78.853 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -50.766 tors. eta vs tors. theta energy: -112.764 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1403.731053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.731053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.131053 (E_RNA) where: Base-Base interactions energy: -797.942 where: short stacking energy: -301.213 Base-Backbone interact. energy: -1.489 local terms energy: -339.700279 where: bonds (distance) C4'-P energy: -74.690 bonds (distance) P-C4' energy: -73.774 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -81.264 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2011.830427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.830427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.430427 (E_RNA) where: Base-Base interactions energy: -1178.511 where: short stacking energy: -487.170 Base-Backbone interact. energy: -0.700 local terms energy: -512.219986 where: bonds (distance) C4'-P energy: -89.167 bonds (distance) P-C4' energy: -81.376 flat angles C4'-P-C4' energy: -107.903 flat angles P-C4'-P energy: -69.600 tors. eta vs tors. theta energy: -164.174 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: 442 Temperature: 0.950000 Total energy: -1957.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.694670 (E_RNA) where: Base-Base interactions energy: -1128.774 where: short stacking energy: -464.906 Base-Backbone interact. energy: -0.734 local terms energy: -504.186449 where: bonds (distance) C4'-P energy: -81.271 bonds (distance) P-C4' energy: -92.204 flat angles C4'-P-C4' energy: -99.889 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -156.708 Dist. restrs. and SS energy: -324.000 (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: 442 Temperature: 1.000000 Total energy: -1892.707308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.707308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.507308 (E_RNA) where: Base-Base interactions energy: -1061.183 where: short stacking energy: -439.935 Base-Backbone interact. energy: -1.214 local terms energy: -499.110811 where: bonds (distance) C4'-P energy: -81.693 bonds (distance) P-C4' energy: -90.675 flat angles C4'-P-C4' energy: -97.274 flat angles P-C4'-P energy: -68.191 tors. eta vs tors. theta energy: -161.278 Dist. restrs. and SS energy: -331.200 (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: 442 Temperature: 1.050000 Total energy: -1856.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.243814 (E_RNA) where: Base-Base interactions energy: -1062.167 where: short stacking energy: -437.545 Base-Backbone interact. energy: 2.152 local terms energy: -469.228592 where: bonds (distance) C4'-P energy: -76.852 bonds (distance) P-C4' energy: -90.173 flat angles C4'-P-C4' energy: -93.015 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -146.765 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1799.607717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.607717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.607717 (E_RNA) where: Base-Base interactions energy: -1032.754 where: short stacking energy: -415.991 Base-Backbone interact. energy: 0.828 local terms energy: -461.681919 where: bonds (distance) C4'-P energy: -71.739 bonds (distance) P-C4' energy: -80.259 flat angles C4'-P-C4' energy: -99.292 flat angles P-C4'-P energy: -69.889 tors. eta vs tors. theta energy: -140.502 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1765.613210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.613210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.013210 (E_RNA) where: Base-Base interactions energy: -1013.175 where: short stacking energy: -397.022 Base-Backbone interact. energy: -1.519 local terms energy: -432.319882 where: bonds (distance) C4'-P energy: -66.491 bonds (distance) P-C4' energy: -82.990 flat angles C4'-P-C4' energy: -82.674 flat angles P-C4'-P energy: -63.219 tors. eta vs tors. theta energy: -136.945 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1688.749830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.349830 (E_RNA) where: Base-Base interactions energy: -958.084 where: short stacking energy: -391.799 Base-Backbone interact. energy: -2.032 local terms energy: -426.234620 where: bonds (distance) C4'-P energy: -85.533 bonds (distance) P-C4' energy: -72.612 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -66.325 tors. eta vs tors. theta energy: -121.625 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: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1586.933373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.933373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.133373 (E_RNA) where: Base-Base interactions energy: -890.783 where: short stacking energy: -359.144 Base-Backbone interact. energy: 0.302 local terms energy: -379.651997 where: bonds (distance) C4'-P energy: -80.032 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -76.959 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -112.459 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1578.809105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.809105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.809105 (E_RNA) where: Base-Base interactions energy: -911.581 where: short stacking energy: -375.631 Base-Backbone interact. energy: 0.335 local terms energy: -370.562662 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -54.074 tors. eta vs tors. theta energy: -120.527 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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1399.838049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.838049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.038049 (E_RNA) where: Base-Base interactions energy: -762.366 where: short stacking energy: -293.937 Base-Backbone interact. energy: 0.146 local terms energy: -347.817360 where: bonds (distance) C4'-P energy: -86.276 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -78.123 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -85.394 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2021.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.529376 (E_RNA) where: Base-Base interactions energy: -1158.008 where: short stacking energy: -479.357 Base-Backbone interact. energy: -0.817 local terms energy: -534.704347 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -98.785 flat angles C4'-P-C4' energy: -101.162 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -170.424 Dist. restrs. and SS energy: -327.600 (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: 443 Temperature: 0.950000 Total energy: -1940.066379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.266379 (E_RNA) where: Base-Base interactions energy: -1108.472 where: short stacking energy: -477.117 Base-Backbone interact. energy: -1.637 local terms energy: -522.157262 where: bonds (distance) C4'-P energy: -85.817 bonds (distance) P-C4' energy: -93.371 flat angles C4'-P-C4' energy: -109.500 flat angles P-C4'-P energy: -78.710 tors. eta vs tors. theta energy: -154.759 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: 443 Temperature: 1.000000 Total energy: -1891.632695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.632695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.432695 (E_RNA) where: Base-Base interactions energy: -1056.321 where: short stacking energy: -446.165 Base-Backbone interact. energy: -1.078 local terms energy: -503.033933 where: bonds (distance) C4'-P energy: -88.629 bonds (distance) P-C4' energy: -102.898 flat angles C4'-P-C4' energy: -102.901 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -147.712 Dist. restrs. and SS energy: -331.200 (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: 443 Temperature: 1.050000 Total energy: -1881.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.702578 (E_RNA) where: Base-Base interactions energy: -1078.197 where: short stacking energy: -445.019 Base-Backbone interact. energy: -2.173 local terms energy: -473.333232 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -86.416 flat angles C4'-P-C4' energy: -101.687 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -150.386 Dist. restrs. and SS energy: -327.600 (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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1827.204849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.204849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.804849 (E_RNA) where: Base-Base interactions energy: -1028.132 where: short stacking energy: -424.375 Base-Backbone interact. energy: 3.657 local terms energy: -473.329793 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -80.863 flat angles C4'-P-C4' energy: -100.311 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: -139.938 Dist. restrs. and SS energy: -329.400 (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: 443 Temperature: 1.150000 Total energy: -1786.506806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.506806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.106806 (E_RNA) where: Base-Base interactions energy: -1010.716 where: short stacking energy: -405.009 Base-Backbone interact. energy: 0.098 local terms energy: -455.488661 where: bonds (distance) C4'-P energy: -80.691 bonds (distance) P-C4' energy: -72.491 flat angles C4'-P-C4' energy: -90.497 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -150.068 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1699.567221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.567221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.967221 (E_RNA) where: Base-Base interactions energy: -968.715 where: short stacking energy: -390.759 Base-Backbone interact. energy: -0.046 local terms energy: -421.206161 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -65.416 flat angles C4'-P-C4' energy: -96.472 flat angles P-C4'-P energy: -48.797 tors. eta vs tors. theta energy: -130.175 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: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1608.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.963095 (E_RNA) where: Base-Base interactions energy: -903.060 where: short stacking energy: -352.121 Base-Backbone interact. energy: 3.093 local terms energy: -400.995899 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -92.434 flat angles P-C4'-P energy: -61.342 tors. eta vs tors. theta energy: -123.440 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1589.690917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.690917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.290917 (E_RNA) where: Base-Base interactions energy: -880.473 where: short stacking energy: -329.540 Base-Backbone interact. energy: -0.113 local terms energy: -388.704530 where: bonds (distance) C4'-P energy: -71.329 bonds (distance) P-C4' energy: -71.421 flat angles C4'-P-C4' energy: -94.483 flat angles P-C4'-P energy: -47.228 tors. eta vs tors. theta energy: -104.244 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1455.962362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.962362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.962362 (E_RNA) where: Base-Base interactions energy: -834.321 where: short stacking energy: -324.466 Base-Backbone interact. energy: -0.915 local terms energy: -350.726572 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -73.062 flat angles C4'-P-C4' energy: -80.544 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -82.049 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2022.077952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.077952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.477952 (E_RNA) where: Base-Base interactions energy: -1171.076 where: short stacking energy: -489.275 Base-Backbone interact. energy: -0.799 local terms energy: -522.602800 where: bonds (distance) C4'-P energy: -78.279 bonds (distance) P-C4' energy: -97.738 flat angles C4'-P-C4' energy: -111.340 flat angles P-C4'-P energy: -68.509 tors. eta vs tors. theta energy: -166.736 Dist. restrs. and SS energy: -327.600 (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: 444 Temperature: 0.950000 Total energy: -1937.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.726362 (E_RNA) where: Base-Base interactions energy: -1119.182 where: short stacking energy: -467.552 Base-Backbone interact. energy: -1.894 local terms energy: -504.650667 where: bonds (distance) C4'-P energy: -92.776 bonds (distance) P-C4' energy: -81.535 flat angles C4'-P-C4' energy: -109.502 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -155.702 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1894.399953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.399953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.399953 (E_RNA) where: Base-Base interactions energy: -1078.434 where: short stacking energy: -453.923 Base-Backbone interact. energy: 4.979 local terms energy: -496.945773 where: bonds (distance) C4'-P energy: -92.967 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -100.023 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -156.360 Dist. restrs. and SS energy: -324.000 (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: 444 Temperature: 1.050000 Total energy: -1871.044679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.044679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.644679 (E_RNA) where: Base-Base interactions energy: -1080.361 where: short stacking energy: -445.047 Base-Backbone interact. energy: 0.504 local terms energy: -470.788150 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -81.513 flat angles C4'-P-C4' energy: -95.206 flat angles P-C4'-P energy: -62.661 tors. eta vs tors. theta energy: -155.413 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: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1792.419087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.419087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.219087 (E_RNA) where: Base-Base interactions energy: -1034.004 where: short stacking energy: -421.398 Base-Backbone interact. energy: -3.726 local terms energy: -441.489007 where: bonds (distance) C4'-P energy: -72.247 bonds (distance) P-C4' energy: -85.006 flat angles C4'-P-C4' energy: -88.877 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -144.442 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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1757.520426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.520426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.320426 (E_RNA) where: Base-Base interactions energy: -997.491 where: short stacking energy: -407.690 Base-Backbone interact. energy: -1.004 local terms energy: -445.826255 where: bonds (distance) C4'-P energy: -75.772 bonds (distance) P-C4' energy: -84.540 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -52.847 tors. eta vs tors. theta energy: -134.977 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1676.836778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.836778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.636778 (E_RNA) where: Base-Base interactions energy: -923.964 where: short stacking energy: -373.912 Base-Backbone interact. energy: -0.778 local terms energy: -438.894490 where: bonds (distance) C4'-P energy: -71.833 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -93.257 flat angles P-C4'-P energy: -55.283 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1607.800470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.800470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.400470 (E_RNA) where: Base-Base interactions energy: -918.035 where: short stacking energy: -355.470 Base-Backbone interact. energy: 1.241 local terms energy: -388.606162 where: bonds (distance) C4'-P energy: -89.185 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -86.325 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -112.520 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1579.559867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.559867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.759867 (E_RNA) where: Base-Base interactions energy: -904.283 where: short stacking energy: -340.041 Base-Backbone interact. energy: -0.129 local terms energy: -367.348704 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -83.887 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -119.390 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1417.655949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.655949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.855949 (E_RNA) where: Base-Base interactions energy: -777.091 where: short stacking energy: -295.995 Base-Backbone interact. energy: -0.770 local terms energy: -349.995310 where: bonds (distance) C4'-P energy: -70.754 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -78.431 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -79.910 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2001.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.847954 (E_RNA) where: Base-Base interactions energy: -1149.052 where: short stacking energy: -483.202 Base-Backbone interact. energy: -1.078 local terms energy: -525.718707 where: bonds (distance) C4'-P energy: -94.855 bonds (distance) P-C4' energy: -92.501 flat angles C4'-P-C4' energy: -102.899 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -167.087 Dist. restrs. and SS energy: -325.800 (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: 445 Temperature: 0.950000 Total energy: -1933.605963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.605963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.205963 (E_RNA) where: Base-Base interactions energy: -1105.606 where: short stacking energy: -461.760 Base-Backbone interact. energy: -0.927 local terms energy: -506.673296 where: bonds (distance) C4'-P energy: -99.910 bonds (distance) P-C4' energy: -83.857 flat angles C4'-P-C4' energy: -99.105 flat angles P-C4'-P energy: -68.860 tors. eta vs tors. theta energy: -154.941 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1877.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.217667 (E_RNA) where: Base-Base interactions energy: -1095.269 where: short stacking energy: -449.591 Base-Backbone interact. energy: 4.374 local terms energy: -468.322260 where: bonds (distance) C4'-P energy: -84.153 bonds (distance) P-C4' energy: -80.047 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -61.047 tors. eta vs tors. theta energy: -142.980 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1870.369080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.369080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.769080 (E_RNA) where: Base-Base interactions energy: -1038.904 where: short stacking energy: -435.454 Base-Backbone interact. energy: -1.247 local terms energy: -493.618229 where: bonds (distance) C4'-P energy: -82.043 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -91.183 flat angles P-C4'-P energy: -77.946 tors. eta vs tors. theta energy: -155.014 Dist. restrs. and SS energy: -336.600 (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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1790.064058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.064058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.864058 (E_RNA) where: Base-Base interactions energy: -1013.959 where: short stacking energy: -401.946 Base-Backbone interact. energy: 2.941 local terms energy: -456.845768 where: bonds (distance) C4'-P energy: -85.485 bonds (distance) P-C4' energy: -80.087 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -56.738 tors. eta vs tors. theta energy: -140.636 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: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1722.740472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.940472 (E_RNA) where: Base-Base interactions energy: -960.285 where: short stacking energy: -397.280 Base-Backbone interact. energy: -0.820 local terms energy: -444.835885 where: bonds (distance) C4'-P energy: -80.998 bonds (distance) P-C4' energy: -83.089 flat angles C4'-P-C4' energy: -96.411 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -132.344 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1735.489834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.489834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.689834 (E_RNA) where: Base-Base interactions energy: -994.499 where: short stacking energy: -413.301 Base-Backbone interact. energy: 0.866 local terms energy: -425.056574 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -71.395 flat angles C4'-P-C4' energy: -91.367 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -144.215 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: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1624.329389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.329389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.529389 (E_RNA) where: Base-Base interactions energy: -917.595 where: short stacking energy: -368.949 Base-Backbone interact. energy: 2.242 local terms energy: -383.176186 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -82.019 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -122.667 Dist. restrs. and SS energy: -325.800 (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: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1570.658924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.658924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.658924 (E_RNA) where: Base-Base interactions energy: -895.240 where: short stacking energy: -358.100 Base-Backbone interact. energy: 1.890 local terms energy: -371.308727 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -67.019 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -116.876 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: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1452.534017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.534017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.134017 (E_RNA) where: Base-Base interactions energy: -808.065 where: short stacking energy: -314.516 Base-Backbone interact. energy: 0.166 local terms energy: -351.234426 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -75.644 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -97.279 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2005.973573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.973573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.173573 (E_RNA) where: Base-Base interactions energy: -1159.481 where: short stacking energy: -506.476 Base-Backbone interact. energy: -2.120 local terms energy: -527.572952 where: bonds (distance) C4'-P energy: -93.237 bonds (distance) P-C4' energy: -94.493 flat angles C4'-P-C4' energy: -101.747 flat angles P-C4'-P energy: -68.510 tors. eta vs tors. theta energy: -169.586 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: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1946.045543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.045543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.245543 (E_RNA) where: Base-Base interactions energy: -1141.446 where: short stacking energy: -481.219 Base-Backbone interact. energy: -3.282 local terms energy: -475.517283 where: bonds (distance) C4'-P energy: -74.307 bonds (distance) P-C4' energy: -68.317 flat angles C4'-P-C4' energy: -112.090 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -154.536 Dist. restrs. and SS energy: -325.800 (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: 446 Temperature: 1.000000 Total energy: -1904.440698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.440698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.840698 (E_RNA) where: Base-Base interactions energy: -1079.873 where: short stacking energy: -474.695 Base-Backbone interact. energy: -0.810 local terms energy: -487.158198 where: bonds (distance) C4'-P energy: -78.466 bonds (distance) P-C4' energy: -80.938 flat angles C4'-P-C4' energy: -103.297 flat angles P-C4'-P energy: -71.931 tors. eta vs tors. theta energy: -152.526 Dist. restrs. and SS energy: -336.600 (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: 446 Temperature: 1.050000 Total energy: -1853.448761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.448761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.848761 (E_RNA) where: Base-Base interactions energy: -1063.208 where: short stacking energy: -445.750 Base-Backbone interact. energy: 2.060 local terms energy: -473.700793 where: bonds (distance) C4'-P energy: -84.545 bonds (distance) P-C4' energy: -92.247 flat angles C4'-P-C4' energy: -88.849 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -145.479 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1751.846821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.846821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.646821 (E_RNA) where: Base-Base interactions energy: -988.613 where: short stacking energy: -406.501 Base-Backbone interact. energy: 3.483 local terms energy: -444.516416 where: bonds (distance) C4'-P energy: -66.085 bonds (distance) P-C4' energy: -91.287 flat angles C4'-P-C4' energy: -96.936 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -131.900 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1768.937840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.937840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.937840 (E_RNA) where: Base-Base interactions energy: -1000.852 where: short stacking energy: -413.817 Base-Backbone interact. energy: 3.088 local terms energy: -438.174662 where: bonds (distance) C4'-P energy: -70.710 bonds (distance) P-C4' energy: -79.707 flat angles C4'-P-C4' energy: -93.737 flat angles P-C4'-P energy: -63.455 tors. eta vs tors. theta energy: -130.565 Dist. restrs. and SS energy: -333.000 (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: 446 Temperature: 1.200000 Total energy: -1703.263688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.263688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.463688 (E_RNA) where: Base-Base interactions energy: -984.617 where: short stacking energy: -394.555 Base-Backbone interact. energy: -0.754 local terms energy: -410.093056 where: bonds (distance) C4'-P energy: -63.475 bonds (distance) P-C4' energy: -68.286 flat angles C4'-P-C4' energy: -93.905 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -134.848 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1654.916568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.916568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.916568 (E_RNA) where: Base-Base interactions energy: -927.531 where: short stacking energy: -360.216 Base-Backbone interact. energy: 1.232 local terms energy: -404.617602 where: bonds (distance) C4'-P energy: -80.579 bonds (distance) P-C4' energy: -66.023 flat angles C4'-P-C4' energy: -77.888 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -130.796 Dist. restrs. and SS energy: -324.000 (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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1556.404217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.404217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.204217 (E_RNA) where: Base-Base interactions energy: -904.653 where: short stacking energy: -344.345 Base-Backbone interact. energy: 4.208 local terms energy: -369.759028 where: bonds (distance) C4'-P energy: -73.307 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -86.464 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -104.448 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1439.171025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.171025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.971025 (E_RNA) where: Base-Base interactions energy: -815.090 where: short stacking energy: -314.848 Base-Backbone interact. energy: -2.570 local terms energy: -344.310613 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -90.127 flat angles P-C4'-P energy: -44.533 tors. eta vs tors. theta energy: -95.897 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: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1998.058760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.058760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.658760 (E_RNA) where: Base-Base interactions energy: -1145.456 where: short stacking energy: -487.605 Base-Backbone interact. energy: -3.112 local terms energy: -520.090603 where: bonds (distance) C4'-P energy: -80.825 bonds (distance) P-C4' energy: -93.640 flat angles C4'-P-C4' energy: -109.196 flat angles P-C4'-P energy: -68.525 tors. eta vs tors. theta energy: -167.904 Dist. restrs. and SS energy: -329.400 (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: 447 Temperature: 0.950000 Total energy: -1931.392903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.392903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.992903 (E_RNA) where: Base-Base interactions energy: -1113.028 where: short stacking energy: -464.457 Base-Backbone interact. energy: -1.251 local terms energy: -487.714306 where: bonds (distance) C4'-P energy: -80.213 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -103.004 flat angles P-C4'-P energy: -68.293 tors. eta vs tors. theta energy: -146.322 Dist. restrs. and SS energy: -329.400 (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: 447 Temperature: 1.000000 Total energy: -1881.940619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.940619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.140619 (E_RNA) where: Base-Base interactions energy: -1090.188 where: short stacking energy: -465.707 Base-Backbone interact. energy: -0.334 local terms energy: -465.618609 where: bonds (distance) C4'-P energy: -73.479 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -61.769 tors. eta vs tors. theta energy: -150.339 Dist. restrs. and SS energy: -325.800 (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: 447 Temperature: 1.050000 Total energy: -1860.724906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.724906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.124906 (E_RNA) where: Base-Base interactions energy: -1063.646 where: short stacking energy: -449.413 Base-Backbone interact. energy: -0.125 local terms energy: -478.353384 where: bonds (distance) C4'-P energy: -87.874 bonds (distance) P-C4' energy: -77.169 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -54.537 tors. eta vs tors. theta energy: -147.284 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1759.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.714500 (E_RNA) where: Base-Base interactions energy: -978.523 where: short stacking energy: -403.758 Base-Backbone interact. energy: 3.978 local terms energy: -457.169991 where: bonds (distance) C4'-P energy: -74.917 bonds (distance) P-C4' energy: -80.933 flat angles C4'-P-C4' energy: -95.130 flat angles P-C4'-P energy: -68.625 tors. eta vs tors. theta energy: -137.565 Dist. restrs. and SS energy: -327.600 (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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1729.496801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.496801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.096801 (E_RNA) where: Base-Base interactions energy: -968.637 where: short stacking energy: -389.383 Base-Backbone interact. energy: 1.936 local terms energy: -442.395807 where: bonds (distance) C4'-P energy: -80.023 bonds (distance) P-C4' energy: -80.262 flat angles C4'-P-C4' energy: -90.548 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -132.805 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1725.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.839634 (E_RNA) where: Base-Base interactions energy: -973.458 where: short stacking energy: -389.975 Base-Backbone interact. energy: 2.123 local terms energy: -433.504305 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -74.821 flat angles C4'-P-C4' energy: -88.951 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -128.589 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1637.865864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.865864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.465864 (E_RNA) where: Base-Base interactions energy: -905.533 where: short stacking energy: -363.754 Base-Backbone interact. energy: 0.445 local terms energy: -403.378311 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -120.259 Dist. restrs. and SS energy: -329.400 (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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1581.308669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.308669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.908669 (E_RNA) where: Base-Base interactions energy: -882.368 where: short stacking energy: -348.923 Base-Backbone interact. energy: 0.831 local terms energy: -406.371496 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -82.168 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -62.168 tors. eta vs tors. theta energy: -117.528 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1458.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.440554 (E_RNA) where: Base-Base interactions energy: -829.089 where: short stacking energy: -307.769 Base-Backbone interact. energy: -2.432 local terms energy: -338.919176 where: bonds (distance) C4'-P energy: -63.238 bonds (distance) P-C4' energy: -75.325 flat angles C4'-P-C4' energy: -76.139 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -92.415 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2008.707119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.707119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.907119 (E_RNA) where: Base-Base interactions energy: -1178.218 where: short stacking energy: -491.277 Base-Backbone interact. energy: 2.187 local terms energy: -506.875202 where: bonds (distance) C4'-P energy: -93.779 bonds (distance) P-C4' energy: -83.043 flat angles C4'-P-C4' energy: -103.569 flat angles P-C4'-P energy: -57.534 tors. eta vs tors. theta energy: -168.950 Dist. restrs. and SS energy: -325.800 (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: 448 Temperature: 0.950000 Total energy: -1940.055016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.055016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.055016 (E_RNA) where: Base-Base interactions energy: -1142.226 where: short stacking energy: -477.567 Base-Backbone interact. energy: 0.519 local terms energy: -492.347134 where: bonds (distance) C4'-P energy: -81.100 bonds (distance) P-C4' energy: -91.449 flat angles C4'-P-C4' energy: -97.793 flat angles P-C4'-P energy: -69.343 tors. eta vs tors. theta energy: -152.661 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: 448 Temperature: 1.000000 Total energy: -1873.163887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.163887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.163887 (E_RNA) where: Base-Base interactions energy: -1068.266 where: short stacking energy: -444.131 Base-Backbone interact. energy: -1.122 local terms energy: -470.775947 where: bonds (distance) C4'-P energy: -91.099 bonds (distance) P-C4' energy: -72.253 flat angles C4'-P-C4' energy: -103.633 flat angles P-C4'-P energy: -61.407 tors. eta vs tors. theta energy: -142.384 Dist. restrs. and SS energy: -333.000 (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: 448 Temperature: 1.050000 Total energy: -1876.492291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.492291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.892291 (E_RNA) where: Base-Base interactions energy: -1094.728 where: short stacking energy: -448.908 Base-Backbone interact. energy: -1.436 local terms energy: -461.728526 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -74.967 flat angles C4'-P-C4' energy: -92.322 flat angles P-C4'-P energy: -62.274 tors. eta vs tors. theta energy: -154.579 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: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1807.237865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.237865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.437865 (E_RNA) where: Base-Base interactions energy: -1037.324 where: short stacking energy: -411.143 Base-Backbone interact. energy: -0.052 local terms energy: -453.061931 where: bonds (distance) C4'-P energy: -84.909 bonds (distance) P-C4' energy: -75.445 flat angles C4'-P-C4' energy: -99.575 flat angles P-C4'-P energy: -62.062 tors. eta vs tors. theta energy: -131.071 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1738.791152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.791152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.391152 (E_RNA) where: Base-Base interactions energy: -973.134 where: short stacking energy: -385.014 Base-Backbone interact. energy: -1.712 local terms energy: -434.545494 where: bonds (distance) C4'-P energy: -70.576 bonds (distance) P-C4' energy: -84.607 flat angles C4'-P-C4' energy: -88.570 flat angles P-C4'-P energy: -63.018 tors. eta vs tors. theta energy: -127.775 Dist. restrs. and SS energy: -329.400 (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: 448 Temperature: 1.200000 Total energy: -1696.751761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.751761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.551761 (E_RNA) where: Base-Base interactions energy: -963.146 where: short stacking energy: -376.476 Base-Backbone interact. energy: -1.044 local terms energy: -419.362055 where: bonds (distance) C4'-P energy: -67.019 bonds (distance) P-C4' energy: -80.803 flat angles C4'-P-C4' energy: -87.150 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -124.745 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1650.410784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.410784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.010784 (E_RNA) where: Base-Base interactions energy: -926.482 where: short stacking energy: -369.742 Base-Backbone interact. energy: -0.247 local terms energy: -439.281974 where: bonds (distance) C4'-P energy: -75.325 bonds (distance) P-C4' energy: -85.186 flat angles C4'-P-C4' energy: -88.414 flat angles P-C4'-P energy: -64.567 tors. eta vs tors. theta energy: -125.790 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: 448 Temperature: 1.300000 Total energy: -1519.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.135787 (E_RNA) where: Base-Base interactions energy: -827.467 where: short stacking energy: -336.461 Base-Backbone interact. energy: -2.477 local terms energy: -385.191356 where: bonds (distance) C4'-P energy: -66.384 bonds (distance) P-C4' energy: -81.756 flat angles C4'-P-C4' energy: -85.257 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -103.172 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1492.693218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.693218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.493218 (E_RNA) where: Base-Base interactions energy: -848.851 where: short stacking energy: -329.356 Base-Backbone interact. energy: -1.057 local terms energy: -347.586036 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -61.374 flat angles C4'-P-C4' energy: -80.723 flat angles P-C4'-P energy: -50.401 tors. eta vs tors. theta energy: -95.571 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2006.599613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.599613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.399613 (E_RNA) where: Base-Base interactions energy: -1167.712 where: short stacking energy: -487.961 Base-Backbone interact. energy: -0.916 local terms energy: -515.771735 where: bonds (distance) C4'-P energy: -85.337 bonds (distance) P-C4' energy: -81.009 flat angles C4'-P-C4' energy: -109.068 flat angles P-C4'-P energy: -77.422 tors. eta vs tors. theta energy: -162.935 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1939.970375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.970375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.770375 (E_RNA) where: Base-Base interactions energy: -1116.719 where: short stacking energy: -462.914 Base-Backbone interact. energy: -1.495 local terms energy: -508.557177 where: bonds (distance) C4'-P energy: -78.242 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -110.319 flat angles P-C4'-P energy: -86.459 tors. eta vs tors. theta energy: -150.566 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1898.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.300982 (E_RNA) where: Base-Base interactions energy: -1083.219 where: short stacking energy: -444.698 Base-Backbone interact. energy: -0.164 local terms energy: -499.918011 where: bonds (distance) C4'-P energy: -83.239 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -101.592 flat angles P-C4'-P energy: -70.714 tors. eta vs tors. theta energy: -149.326 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1870.000992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.000992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.600992 (E_RNA) where: Base-Base interactions energy: -1055.542 where: short stacking energy: -460.231 Base-Backbone interact. energy: 1.347 local terms energy: -495.406397 where: bonds (distance) C4'-P energy: -85.253 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -95.820 flat angles P-C4'-P energy: -72.518 tors. eta vs tors. theta energy: -157.704 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1781.211670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.211670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.611670 (E_RNA) where: Base-Base interactions energy: -1033.061 where: short stacking energy: -398.174 Base-Backbone interact. energy: -1.298 local terms energy: -437.252533 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -86.022 flat angles C4'-P-C4' energy: -89.450 flat angles P-C4'-P energy: -64.866 tors. eta vs tors. theta energy: -139.251 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1775.465826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.465826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.865826 (E_RNA) where: Base-Base interactions energy: -992.042 where: short stacking energy: -413.398 Base-Backbone interact. energy: -1.030 local terms energy: -463.793730 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -86.545 flat angles C4'-P-C4' energy: -102.437 flat angles P-C4'-P energy: -58.905 tors. eta vs tors. theta energy: -140.641 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: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1695.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.503690 (E_RNA) where: Base-Base interactions energy: -946.048 where: short stacking energy: -398.222 Base-Backbone interact. energy: -0.493 local terms energy: -437.962565 where: bonds (distance) C4'-P energy: -70.484 bonds (distance) P-C4' energy: -82.764 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -133.765 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1627.644962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.644962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.044962 (E_RNA) where: Base-Base interactions energy: -917.206 where: short stacking energy: -354.618 Base-Backbone interact. energy: -1.070 local terms energy: -408.769537 where: bonds (distance) C4'-P energy: -79.255 bonds (distance) P-C4' energy: -79.200 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -57.781 tors. eta vs tors. theta energy: -119.121 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1548.619906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.619906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.419906 (E_RNA) where: Base-Base interactions energy: -864.370 where: short stacking energy: -334.714 Base-Backbone interact. energy: 3.765 local terms energy: -374.815215 where: bonds (distance) C4'-P energy: -73.651 bonds (distance) P-C4' energy: -73.991 flat angles C4'-P-C4' energy: -79.668 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -117.240 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1508.214686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.214686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.614686 (E_RNA) where: Base-Base interactions energy: -859.732 where: short stacking energy: -322.496 Base-Backbone interact. energy: 0.648 local terms energy: -357.530078 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -79.710 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -90.866 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: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1985.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.757592 (E_RNA) where: Base-Base interactions energy: -1154.720 where: short stacking energy: -478.244 Base-Backbone interact. energy: -2.577 local terms energy: -507.459788 where: bonds (distance) C4'-P energy: -77.541 bonds (distance) P-C4' energy: -94.983 flat angles C4'-P-C4' energy: -108.276 flat angles P-C4'-P energy: -66.173 tors. eta vs tors. theta energy: -160.487 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: 450 Temperature: 0.950000 Total energy: -1940.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.938144 (E_RNA) where: Base-Base interactions energy: -1122.557 where: short stacking energy: -461.013 Base-Backbone interact. energy: -1.325 local terms energy: -491.056110 where: bonds (distance) C4'-P energy: -84.738 bonds (distance) P-C4' energy: -82.413 flat angles C4'-P-C4' energy: -101.484 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -150.582 Dist. restrs. and SS energy: -325.800 (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: 450 Temperature: 1.000000 Total energy: -1912.489789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.489789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.489789 (E_RNA) where: Base-Base interactions energy: -1102.607 where: short stacking energy: -449.642 Base-Backbone interact. energy: 1.733 local terms energy: -487.616179 where: bonds (distance) C4'-P energy: -92.837 bonds (distance) P-C4' energy: -82.336 flat angles C4'-P-C4' energy: -103.838 flat angles P-C4'-P energy: -62.915 tors. eta vs tors. theta energy: -145.690 Dist. restrs. and SS energy: -324.000 (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: 450 Temperature: 1.050000 Total energy: -1849.796566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.796566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.596566 (E_RNA) where: Base-Base interactions energy: -1045.003 where: short stacking energy: -445.234 Base-Backbone interact. energy: -0.951 local terms energy: -481.642741 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -79.945 flat angles C4'-P-C4' energy: -105.397 flat angles P-C4'-P energy: -67.529 tors. eta vs tors. theta energy: -151.198 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1790.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.136762 (E_RNA) where: Base-Base interactions energy: -1038.381 where: short stacking energy: -411.805 Base-Backbone interact. energy: 0.223 local terms energy: -447.979377 where: bonds (distance) C4'-P energy: -72.206 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -97.833 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -127.606 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: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1737.846430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.846430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.246430 (E_RNA) where: Base-Base interactions energy: -975.517 where: short stacking energy: -397.575 Base-Backbone interact. energy: -0.454 local terms energy: -443.275761 where: bonds (distance) C4'-P energy: -87.659 bonds (distance) P-C4' energy: -83.926 flat angles C4'-P-C4' energy: -90.852 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -131.700 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1709.656757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.656757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.456757 (E_RNA) where: Base-Base interactions energy: -953.861 where: short stacking energy: -394.865 Base-Backbone interact. energy: -2.828 local terms energy: -430.767185 where: bonds (distance) C4'-P energy: -77.013 bonds (distance) P-C4' energy: -69.964 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -60.433 tors. eta vs tors. theta energy: -132.872 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1629.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.163431 (E_RNA) where: Base-Base interactions energy: -900.242 where: short stacking energy: -348.513 Base-Backbone interact. energy: -2.537 local terms energy: -422.384904 where: bonds (distance) C4'-P energy: -78.648 bonds (distance) P-C4' energy: -86.000 flat angles C4'-P-C4' energy: -87.037 flat angles P-C4'-P energy: -54.267 tors. eta vs tors. theta energy: -116.434 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: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1548.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.172346 (E_RNA) where: Base-Base interactions energy: -864.988 where: short stacking energy: -355.390 Base-Backbone interact. energy: 0.345 local terms energy: -383.529294 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -77.798 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -101.808 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1482.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.386831 (E_RNA) where: Base-Base interactions energy: -804.834 where: short stacking energy: -304.175 Base-Backbone interact. energy: 7.593 local terms energy: -383.146269 where: bonds (distance) C4'-P energy: -83.035 bonds (distance) P-C4' energy: -64.795 flat angles C4'-P-C4' energy: -99.060 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -98.045 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1994.003615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.003615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.003615 (E_RNA) where: Base-Base interactions energy: -1134.649 where: short stacking energy: -477.180 Base-Backbone interact. energy: -0.945 local terms energy: -534.409565 where: bonds (distance) C4'-P energy: -93.140 bonds (distance) P-C4' energy: -99.036 flat angles C4'-P-C4' energy: -115.050 flat angles P-C4'-P energy: -65.091 tors. eta vs tors. theta energy: -162.093 Dist. restrs. and SS energy: -324.000 (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: 451 Temperature: 0.950000 Total energy: -1934.714275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.714275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.114275 (E_RNA) where: Base-Base interactions energy: -1123.456 where: short stacking energy: -471.849 Base-Backbone interact. energy: 6.489 local terms energy: -499.147320 where: bonds (distance) C4'-P energy: -82.338 bonds (distance) P-C4' energy: -92.481 flat angles C4'-P-C4' energy: -97.445 flat angles P-C4'-P energy: -72.088 tors. eta vs tors. theta energy: -154.796 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1893.930261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.930261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.530261 (E_RNA) where: Base-Base interactions energy: -1074.907 where: short stacking energy: -436.731 Base-Backbone interact. energy: -0.462 local terms energy: -498.161104 where: bonds (distance) C4'-P energy: -83.401 bonds (distance) P-C4' energy: -88.582 flat angles C4'-P-C4' energy: -104.808 flat angles P-C4'-P energy: -69.125 tors. eta vs tors. theta energy: -152.245 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: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1878.219332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.019332 (E_RNA) where: Base-Base interactions energy: -1059.180 where: short stacking energy: -431.824 Base-Backbone interact. energy: -0.658 local terms energy: -487.181998 where: bonds (distance) C4'-P energy: -86.167 bonds (distance) P-C4' energy: -79.721 flat angles C4'-P-C4' energy: -103.246 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -153.201 Dist. restrs. and SS energy: -331.200 (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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1806.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.331045 (E_RNA) where: Base-Base interactions energy: -1014.951 where: short stacking energy: -410.846 Base-Backbone interact. energy: 0.511 local terms energy: -473.891404 where: bonds (distance) C4'-P energy: -82.964 bonds (distance) P-C4' energy: -75.153 flat angles C4'-P-C4' energy: -96.275 flat angles P-C4'-P energy: -77.149 tors. eta vs tors. theta energy: -142.350 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: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1765.246164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.246164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.646164 (E_RNA) where: Base-Base interactions energy: -970.541 where: short stacking energy: -404.707 Base-Backbone interact. energy: 1.189 local terms energy: -477.293890 where: bonds (distance) C4'-P energy: -76.348 bonds (distance) P-C4' energy: -85.496 flat angles C4'-P-C4' energy: -97.115 flat angles P-C4'-P energy: -72.560 tors. eta vs tors. theta energy: -145.775 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1736.670658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.670658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.670658 (E_RNA) where: Base-Base interactions energy: -996.484 where: short stacking energy: -410.978 Base-Backbone interact. energy: 3.754 local terms energy: -428.940355 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -70.491 flat angles C4'-P-C4' energy: -94.690 flat angles P-C4'-P energy: -61.665 tors. eta vs tors. theta energy: -140.493 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1651.869116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.869116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.669116 (E_RNA) where: Base-Base interactions energy: -936.348 where: short stacking energy: -379.035 Base-Backbone interact. energy: -1.299 local terms energy: -401.021941 where: bonds (distance) C4'-P energy: -58.115 bonds (distance) P-C4' energy: -82.654 flat angles C4'-P-C4' energy: -91.092 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -121.080 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1557.780048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.780048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.780048 (E_RNA) where: Base-Base interactions energy: -908.434 where: short stacking energy: -337.626 Base-Backbone interact. energy: -1.593 local terms energy: -341.752729 where: bonds (distance) C4'-P energy: -78.850 bonds (distance) P-C4' energy: -62.322 flat angles C4'-P-C4' energy: -78.380 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -103.129 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1461.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.332150 (E_RNA) where: Base-Base interactions energy: -788.540 where: short stacking energy: -295.978 Base-Backbone interact. energy: 1.335 local terms energy: -370.127266 where: bonds (distance) C4'-P energy: -57.102 bonds (distance) P-C4' energy: -81.457 flat angles C4'-P-C4' energy: -85.857 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -96.737 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2026.587064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.587064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.587064 (E_RNA) where: Base-Base interactions energy: -1156.276 where: short stacking energy: -499.742 Base-Backbone interact. energy: -2.160 local terms energy: -535.150852 where: bonds (distance) C4'-P energy: -97.519 bonds (distance) P-C4' energy: -100.721 flat angles C4'-P-C4' energy: -107.339 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -161.496 Dist. restrs. and SS energy: -333.000 (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: 452 Temperature: 0.950000 Total energy: -1900.874168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.674168 (E_RNA) where: Base-Base interactions energy: -1084.327 where: short stacking energy: -459.087 Base-Backbone interact. energy: -1.797 local terms energy: -501.550841 where: bonds (distance) C4'-P energy: -90.060 bonds (distance) P-C4' energy: -86.940 flat angles C4'-P-C4' energy: -104.087 flat angles P-C4'-P energy: -63.489 tors. eta vs tors. theta energy: -156.974 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1926.228719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.228719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.828719 (E_RNA) where: Base-Base interactions energy: -1111.780 where: short stacking energy: -458.250 Base-Backbone interact. energy: 1.235 local terms energy: -495.284133 where: bonds (distance) C4'-P energy: -90.725 bonds (distance) P-C4' energy: -74.956 flat angles C4'-P-C4' energy: -103.416 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -149.539 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1857.291114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.291114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.491114 (E_RNA) where: Base-Base interactions energy: -1048.725 where: short stacking energy: -451.478 Base-Backbone interact. energy: -0.005 local terms energy: -482.760613 where: bonds (distance) C4'-P energy: -85.426 bonds (distance) P-C4' energy: -89.847 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -62.429 tors. eta vs tors. theta energy: -151.461 Dist. restrs. and SS energy: -325.800 (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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1776.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.562656 (E_RNA) where: Base-Base interactions energy: -1005.523 where: short stacking energy: -398.087 Base-Backbone interact. energy: -0.262 local terms energy: -457.777117 where: bonds (distance) C4'-P energy: -72.496 bonds (distance) P-C4' energy: -82.076 flat angles C4'-P-C4' energy: -96.053 flat angles P-C4'-P energy: -65.638 tors. eta vs tors. theta energy: -141.514 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: 452 Temperature: 1.150000 Total energy: -1752.021543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.021543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.221543 (E_RNA) where: Base-Base interactions energy: -980.824 where: short stacking energy: -400.737 Base-Backbone interact. energy: -1.446 local terms energy: -443.951096 where: bonds (distance) C4'-P energy: -80.387 bonds (distance) P-C4' energy: -77.856 flat angles C4'-P-C4' energy: -89.975 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -132.725 Dist. restrs. and SS energy: -325.800 (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: 452 Temperature: 1.200000 Total energy: -1736.803433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.603433 (E_RNA) where: Base-Base interactions energy: -1010.965 where: short stacking energy: -408.819 Base-Backbone interact. energy: 0.071 local terms energy: -421.709629 where: bonds (distance) C4'-P energy: -76.821 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -137.041 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1635.045262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.045262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.845262 (E_RNA) where: Base-Base interactions energy: -873.942 where: short stacking energy: -352.033 Base-Backbone interact. energy: 0.302 local terms energy: -430.205290 where: bonds (distance) C4'-P energy: -72.802 bonds (distance) P-C4' energy: -82.437 flat angles C4'-P-C4' energy: -89.308 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: -331.200 (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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1510.955698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.955698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.955698 (E_RNA) where: Base-Base interactions energy: -861.706 where: short stacking energy: -340.525 Base-Backbone interact. energy: 0.967 local terms energy: -362.216720 where: bonds (distance) C4'-P energy: -71.511 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -90.260 flat angles P-C4'-P energy: -63.596 tors. eta vs tors. theta energy: -93.450 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: 452 Temperature: 1.350000 Total energy: -1475.390852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.390852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.190852 (E_RNA) where: Base-Base interactions energy: -787.995 where: short stacking energy: -318.217 Base-Backbone interact. energy: -2.009 local terms energy: -381.186548 where: bonds (distance) C4'-P energy: -75.201 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -80.866 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -100.655 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2008.664352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.664352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.064352 (E_RNA) where: Base-Base interactions energy: -1174.922 where: short stacking energy: -499.444 Base-Backbone interact. energy: -1.470 local terms energy: -513.672552 where: bonds (distance) C4'-P energy: -80.540 bonds (distance) P-C4' energy: -97.744 flat angles C4'-P-C4' energy: -103.891 flat angles P-C4'-P energy: -70.732 tors. eta vs tors. theta energy: -160.766 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1929.028676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.028676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.628676 (E_RNA) where: Base-Base interactions energy: -1107.299 where: short stacking energy: -468.928 Base-Backbone interact. energy: -2.500 local terms energy: -489.829212 where: bonds (distance) C4'-P energy: -93.613 bonds (distance) P-C4' energy: -79.948 flat angles C4'-P-C4' energy: -98.166 flat angles P-C4'-P energy: -69.010 tors. eta vs tors. theta energy: -149.092 Dist. restrs. and SS energy: -329.400 (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: 453 Temperature: 1.000000 Total energy: -1903.570561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.570561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.370561 (E_RNA) where: Base-Base interactions energy: -1099.240 where: short stacking energy: -468.906 Base-Backbone interact. energy: 1.427 local terms energy: -483.557256 where: bonds (distance) C4'-P energy: -87.311 bonds (distance) P-C4' energy: -84.943 flat angles C4'-P-C4' energy: -98.833 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -151.574 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1846.406791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.406791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.806791 (E_RNA) where: Base-Base interactions energy: -1040.091 where: short stacking energy: -422.061 Base-Backbone interact. energy: -0.608 local terms energy: -496.107456 where: bonds (distance) C4'-P energy: -73.730 bonds (distance) P-C4' energy: -90.274 flat angles C4'-P-C4' energy: -104.566 flat angles P-C4'-P energy: -73.177 tors. eta vs tors. theta energy: -154.361 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1789.116989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.116989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.716989 (E_RNA) where: Base-Base interactions energy: -1031.467 where: short stacking energy: -399.788 Base-Backbone interact. energy: 0.294 local terms energy: -446.544096 where: bonds (distance) C4'-P energy: -89.374 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -85.962 flat angles P-C4'-P energy: -65.230 tors. eta vs tors. theta energy: -133.944 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1721.748999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.748999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.748999 (E_RNA) where: Base-Base interactions energy: -994.265 where: short stacking energy: -400.735 Base-Backbone interact. energy: -0.190 local terms energy: -412.293717 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -82.514 flat angles P-C4'-P energy: -57.916 tors. eta vs tors. theta energy: -142.993 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1738.839701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.839701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.239701 (E_RNA) where: Base-Base interactions energy: -960.647 where: short stacking energy: -383.071 Base-Backbone interact. energy: -0.093 local terms energy: -450.500023 where: bonds (distance) C4'-P energy: -86.801 bonds (distance) P-C4' energy: -81.197 flat angles C4'-P-C4' energy: -89.038 flat angles P-C4'-P energy: -57.090 tors. eta vs tors. theta energy: -136.374 Dist. restrs. and SS energy: -327.600 (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: 453 Temperature: 1.250000 Total energy: -1611.694323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.694323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.694323 (E_RNA) where: Base-Base interactions energy: -919.949 where: short stacking energy: -343.058 Base-Backbone interact. energy: 2.785 local terms energy: -388.530375 where: bonds (distance) C4'-P energy: -85.006 bonds (distance) P-C4' energy: -82.176 flat angles C4'-P-C4' energy: -91.867 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -106.176 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1559.125065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.125065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.525065 (E_RNA) where: Base-Base interactions energy: -877.033 where: short stacking energy: -333.228 Base-Backbone interact. energy: 1.322 local terms energy: -364.813895 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -80.355 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -101.556 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1485.724880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.724880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.324880 (E_RNA) where: Base-Base interactions energy: -828.417 where: short stacking energy: -308.693 Base-Backbone interact. energy: -0.555 local terms energy: -363.352244 where: bonds (distance) C4'-P energy: -74.174 bonds (distance) P-C4' energy: -75.557 flat angles C4'-P-C4' energy: -85.694 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -89.832 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: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1951.136011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.136011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.336011 (E_RNA) where: Base-Base interactions energy: -1137.155 where: short stacking energy: -466.342 Base-Backbone interact. energy: 1.724 local terms energy: -507.905144 where: bonds (distance) C4'-P energy: -88.902 bonds (distance) P-C4' energy: -95.106 flat angles C4'-P-C4' energy: -106.081 flat angles P-C4'-P energy: -66.603 tors. eta vs tors. theta energy: -151.214 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: 454 Temperature: 0.950000 Total energy: -1952.077670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.077670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.277670 (E_RNA) where: Base-Base interactions energy: -1119.648 where: short stacking energy: -466.631 Base-Backbone interact. energy: -0.203 local terms energy: -497.426774 where: bonds (distance) C4'-P energy: -88.545 bonds (distance) P-C4' energy: -87.868 flat angles C4'-P-C4' energy: -103.591 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -156.114 Dist. restrs. and SS energy: -334.800 (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: 454 Temperature: 1.000000 Total energy: -1894.776637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.776637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.376637 (E_RNA) where: Base-Base interactions energy: -1080.965 where: short stacking energy: -459.065 Base-Backbone interact. energy: -3.340 local terms energy: -481.072289 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -91.477 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -157.481 Dist. restrs. and SS energy: -329.400 (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: 454 Temperature: 1.050000 Total energy: -1862.645544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.645544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.845544 (E_RNA) where: Base-Base interactions energy: -1052.351 where: short stacking energy: -434.544 Base-Backbone interact. energy: -0.735 local terms energy: -483.760284 where: bonds (distance) C4'-P energy: -80.515 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -106.724 flat angles P-C4'-P energy: -67.456 tors. eta vs tors. theta energy: -159.633 Dist. restrs. and SS energy: -325.800 (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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1780.836697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.836697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.636697 (E_RNA) where: Base-Base interactions energy: -1001.205 where: short stacking energy: -420.315 Base-Backbone interact. energy: -0.858 local terms energy: -456.574099 where: bonds (distance) C4'-P energy: -82.159 bonds (distance) P-C4' energy: -73.246 flat angles C4'-P-C4' energy: -100.294 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -140.749 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1747.206358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.206358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.006358 (E_RNA) where: Base-Base interactions energy: -992.765 where: short stacking energy: -397.970 Base-Backbone interact. energy: -0.805 local terms energy: -440.436229 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -87.561 flat angles C4'-P-C4' energy: -89.327 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: -130.395 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1733.771815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.771815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.771815 (E_RNA) where: Base-Base interactions energy: -970.461 where: short stacking energy: -405.077 Base-Backbone interact. energy: 2.687 local terms energy: -441.997746 where: bonds (distance) C4'-P energy: -74.176 bonds (distance) P-C4' energy: -82.101 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -59.373 tors. eta vs tors. theta energy: -134.137 Dist. restrs. and SS energy: -324.000 (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: 454 Temperature: 1.250000 Total energy: -1611.663960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.663960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.263960 (E_RNA) where: Base-Base interactions energy: -885.490 where: short stacking energy: -361.430 Base-Backbone interact. energy: -1.165 local terms energy: -404.608991 where: bonds (distance) C4'-P energy: -79.269 bonds (distance) P-C4' energy: -75.899 flat angles C4'-P-C4' energy: -88.293 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -114.316 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1560.070191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.070191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.870191 (E_RNA) where: Base-Base interactions energy: -881.520 where: short stacking energy: -345.368 Base-Backbone interact. energy: 3.814 local terms energy: -378.163614 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -83.856 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -118.900 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1479.536436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.536436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.936436 (E_RNA) where: Base-Base interactions energy: -817.828 where: short stacking energy: -317.133 Base-Backbone interact. energy: 6.030 local terms energy: -367.139016 where: bonds (distance) C4'-P energy: -67.293 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -54.571 tors. eta vs tors. theta energy: -96.744 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1938.638981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.638981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.838981 (E_RNA) where: Base-Base interactions energy: -1145.407 where: short stacking energy: -472.570 Base-Backbone interact. energy: 1.296 local terms energy: -495.728045 where: bonds (distance) C4'-P energy: -79.440 bonds (distance) P-C4' energy: -79.063 flat angles C4'-P-C4' energy: -112.418 flat angles P-C4'-P energy: -73.937 tors. eta vs tors. theta energy: -150.870 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: 455 Temperature: 0.950000 Total energy: -1964.435428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.435428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.035428 (E_RNA) where: Base-Base interactions energy: -1129.962 where: short stacking energy: -491.010 Base-Backbone interact. energy: -1.579 local terms energy: -503.494629 where: bonds (distance) C4'-P energy: -84.693 bonds (distance) P-C4' energy: -92.876 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -64.486 tors. eta vs tors. theta energy: -165.052 Dist. restrs. and SS energy: -329.400 (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: 455 Temperature: 1.000000 Total energy: -1914.233741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.233741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.633741 (E_RNA) where: Base-Base interactions energy: -1120.606 where: short stacking energy: -464.149 Base-Backbone interact. energy: -2.005 local terms energy: -482.022347 where: bonds (distance) C4'-P energy: -80.100 bonds (distance) P-C4' energy: -83.576 flat angles C4'-P-C4' energy: -98.774 flat angles P-C4'-P energy: -66.113 tors. eta vs tors. theta energy: -153.460 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: 455 Temperature: 1.050000 Total energy: -1887.113299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.113299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.113299 (E_RNA) where: Base-Base interactions energy: -1062.655 where: short stacking energy: -457.740 Base-Backbone interact. energy: -0.429 local terms energy: -500.028536 where: bonds (distance) C4'-P energy: -87.375 bonds (distance) P-C4' energy: -87.890 flat angles C4'-P-C4' energy: -94.887 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -159.328 Dist. restrs. and SS energy: -324.000 (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: 455 Temperature: 1.100000 Total energy: -1806.932515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.932515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.132515 (E_RNA) where: Base-Base interactions energy: -1030.500 where: short stacking energy: -435.246 Base-Backbone interact. energy: 0.469 local terms energy: -460.101289 where: bonds (distance) C4'-P energy: -83.193 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -99.704 flat angles P-C4'-P energy: -60.798 tors. eta vs tors. theta energy: -141.680 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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1766.132481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.132481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.932481 (E_RNA) where: Base-Base interactions energy: -1004.702 where: short stacking energy: -414.545 Base-Backbone interact. energy: 0.618 local terms energy: -439.849126 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -81.124 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -142.837 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1734.606191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.606191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.606191 (E_RNA) where: Base-Base interactions energy: -981.671 where: short stacking energy: -396.566 Base-Backbone interact. energy: -0.180 local terms energy: -428.754994 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -72.981 flat angles C4'-P-C4' energy: -100.006 flat angles P-C4'-P energy: -61.872 tors. eta vs tors. theta energy: -132.163 Dist. restrs. and SS energy: -324.000 (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: 455 Temperature: 1.250000 Total energy: -1647.225817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.225817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.225817 (E_RNA) where: Base-Base interactions energy: -927.483 where: short stacking energy: -363.830 Base-Backbone interact. energy: 0.275 local terms energy: -396.017346 where: bonds (distance) C4'-P energy: -72.570 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -81.868 flat angles P-C4'-P energy: -52.913 tors. eta vs tors. theta energy: -106.109 Dist. restrs. and SS energy: -324.000 (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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1523.964413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.964413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.964413 (E_RNA) where: Base-Base interactions energy: -879.258 where: short stacking energy: -327.202 Base-Backbone interact. energy: 1.143 local terms energy: -357.849126 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -84.385 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -99.739 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: 455 Temperature: 1.350000 Total energy: -1493.492330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.492330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.292330 (E_RNA) where: Base-Base interactions energy: -830.179 where: short stacking energy: -338.116 Base-Backbone interact. energy: -0.550 local terms energy: -367.563199 where: bonds (distance) C4'-P energy: -67.734 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -101.155 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2007.262528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.262528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.862528 (E_RNA) where: Base-Base interactions energy: -1166.044 where: short stacking energy: -495.397 Base-Backbone interact. energy: -0.945 local terms energy: -510.873946 where: bonds (distance) C4'-P energy: -92.060 bonds (distance) P-C4' energy: -85.465 flat angles C4'-P-C4' energy: -107.083 flat angles P-C4'-P energy: -63.473 tors. eta vs tors. theta energy: -162.794 Dist. restrs. and SS energy: -329.400 (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: 456 Temperature: 0.950000 Total energy: -1910.491024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.491024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.291024 (E_RNA) where: Base-Base interactions energy: -1104.496 where: short stacking energy: -441.605 Base-Backbone interact. energy: -3.317 local terms energy: -489.478365 where: bonds (distance) C4'-P energy: -86.795 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -97.734 flat angles P-C4'-P energy: -71.824 tors. eta vs tors. theta energy: -148.967 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: 456 Temperature: 1.000000 Total energy: -1906.094109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.094109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.294109 (E_RNA) where: Base-Base interactions energy: -1096.710 where: short stacking energy: -458.782 Base-Backbone interact. energy: -0.897 local terms energy: -491.687675 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -84.694 flat angles C4'-P-C4' energy: -95.715 flat angles P-C4'-P energy: -67.958 tors. eta vs tors. theta energy: -159.577 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1887.640731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.640731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.840731 (E_RNA) where: Base-Base interactions energy: -1079.536 where: short stacking energy: -440.290 Base-Backbone interact. energy: 0.367 local terms energy: -491.672302 where: bonds (distance) C4'-P energy: -89.067 bonds (distance) P-C4' energy: -72.272 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -70.825 tors. eta vs tors. theta energy: -152.396 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: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1793.675047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.675047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.075047 (E_RNA) where: Base-Base interactions energy: -1015.724 where: short stacking energy: -408.015 Base-Backbone interact. energy: -1.996 local terms energy: -457.355174 where: bonds (distance) C4'-P energy: -79.039 bonds (distance) P-C4' energy: -82.523 flat angles C4'-P-C4' energy: -91.413 flat angles P-C4'-P energy: -62.019 tors. eta vs tors. theta energy: -142.361 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: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1754.237702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.237702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.037702 (E_RNA) where: Base-Base interactions energy: -967.686 where: short stacking energy: -402.875 Base-Backbone interact. energy: -0.563 local terms energy: -463.789367 where: bonds (distance) C4'-P energy: -77.478 bonds (distance) P-C4' energy: -84.246 flat angles C4'-P-C4' energy: -94.809 flat angles P-C4'-P energy: -63.975 tors. eta vs tors. theta energy: -143.282 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1698.211445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.211445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.011445 (E_RNA) where: Base-Base interactions energy: -963.188 where: short stacking energy: -394.194 Base-Backbone interact. energy: -1.373 local terms energy: -420.450681 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -99.366 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -126.848 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: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1616.056785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.056785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.656785 (E_RNA) where: Base-Base interactions energy: -929.767 where: short stacking energy: -360.763 Base-Backbone interact. energy: 4.032 local terms energy: -369.922304 where: bonds (distance) C4'-P energy: -65.848 bonds (distance) P-C4' energy: -86.766 flat angles C4'-P-C4' energy: -79.796 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -97.095 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1548.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.277375 (E_RNA) where: Base-Base interactions energy: -862.763 where: short stacking energy: -354.890 Base-Backbone interact. energy: 0.410 local terms energy: -374.924763 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -74.205 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -116.697 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1523.970789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.970789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.370789 (E_RNA) where: Base-Base interactions energy: -843.306 where: short stacking energy: -326.035 Base-Backbone interact. energy: 0.347 local terms energy: -380.411683 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -74.972 flat angles C4'-P-C4' energy: -88.852 flat angles P-C4'-P energy: -45.925 tors. eta vs tors. theta energy: -108.009 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1992.530471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.530471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.330471 (E_RNA) where: Base-Base interactions energy: -1134.566 where: short stacking energy: -472.287 Base-Backbone interact. energy: -1.348 local terms energy: -534.416576 where: bonds (distance) C4'-P energy: -89.013 bonds (distance) P-C4' energy: -93.846 flat angles C4'-P-C4' energy: -107.115 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -174.358 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1921.920534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.920534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.120534 (E_RNA) where: Base-Base interactions energy: -1112.837 where: short stacking energy: -466.349 Base-Backbone interact. energy: -0.581 local terms energy: -482.702230 where: bonds (distance) C4'-P energy: -83.679 bonds (distance) P-C4' energy: -78.592 flat angles C4'-P-C4' energy: -100.854 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -151.517 Dist. restrs. and SS energy: -325.800 (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: 457 Temperature: 1.000000 Total energy: -1912.819777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.819777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.819777 (E_RNA) where: Base-Base interactions energy: -1082.026 where: short stacking energy: -469.336 Base-Backbone interact. energy: 0.722 local terms energy: -507.516502 where: bonds (distance) C4'-P energy: -89.622 bonds (distance) P-C4' energy: -82.105 flat angles C4'-P-C4' energy: -110.082 flat angles P-C4'-P energy: -70.463 tors. eta vs tors. theta energy: -155.245 Dist. restrs. and SS energy: -324.000 (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: 457 Temperature: 1.050000 Total energy: -1889.287174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.287174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.287174 (E_RNA) where: Base-Base interactions energy: -1087.872 where: short stacking energy: -442.699 Base-Backbone interact. energy: 3.033 local terms energy: -498.447935 where: bonds (distance) C4'-P energy: -81.879 bonds (distance) P-C4' energy: -84.344 flat angles C4'-P-C4' energy: -104.345 flat angles P-C4'-P energy: -74.038 tors. eta vs tors. theta energy: -153.842 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1807.323703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.323703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.523703 (E_RNA) where: Base-Base interactions energy: -1023.838 where: short stacking energy: -413.341 Base-Backbone interact. energy: -1.015 local terms energy: -465.670278 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -87.076 flat angles C4'-P-C4' energy: -100.365 flat angles P-C4'-P energy: -61.599 tors. eta vs tors. theta energy: -145.561 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1758.680492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.680492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.880492 (E_RNA) where: Base-Base interactions energy: -994.932 where: short stacking energy: -407.466 Base-Backbone interact. energy: 0.424 local terms energy: -438.373119 where: bonds (distance) C4'-P energy: -77.139 bonds (distance) P-C4' energy: -71.278 flat angles C4'-P-C4' energy: -95.226 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -136.573 Dist. restrs. and SS energy: -325.800 (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: 457 Temperature: 1.200000 Total energy: -1710.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.407691 (E_RNA) where: Base-Base interactions energy: -976.695 where: short stacking energy: -397.783 Base-Backbone interact. energy: -1.273 local terms energy: -421.439086 where: bonds (distance) C4'-P energy: -77.029 bonds (distance) P-C4' energy: -64.295 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -61.750 tors. eta vs tors. theta energy: -124.668 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1586.024238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.024238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.624238 (E_RNA) where: Base-Base interactions energy: -897.943 where: short stacking energy: -348.088 Base-Backbone interact. energy: 5.186 local terms energy: -381.867350 where: bonds (distance) C4'-P energy: -71.946 bonds (distance) P-C4' energy: -75.180 flat angles C4'-P-C4' energy: -91.652 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -104.520 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1533.632535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.632535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.232535 (E_RNA) where: Base-Base interactions energy: -868.103 where: short stacking energy: -345.947 Base-Backbone interact. energy: 2.593 local terms energy: -365.722220 where: bonds (distance) C4'-P energy: -79.699 bonds (distance) P-C4' energy: -70.876 flat angles C4'-P-C4' energy: -85.668 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -102.545 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1528.420779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.420779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.620779 (E_RNA) where: Base-Base interactions energy: -840.526 where: short stacking energy: -315.726 Base-Backbone interact. energy: -0.737 local terms energy: -379.357935 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -83.978 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -108.090 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2010.527785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.527785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.327785 (E_RNA) where: Base-Base interactions energy: -1150.210 where: short stacking energy: -480.186 Base-Backbone interact. energy: -1.001 local terms energy: -537.116422 where: bonds (distance) C4'-P energy: -96.724 bonds (distance) P-C4' energy: -96.582 flat angles C4'-P-C4' energy: -107.917 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -164.056 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1889.195853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.195853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.795853 (E_RNA) where: Base-Base interactions energy: -1081.015 where: short stacking energy: -451.719 Base-Backbone interact. energy: -1.108 local terms energy: -486.673090 where: bonds (distance) C4'-P energy: -85.008 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -105.298 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -153.490 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1888.084928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.084928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.884928 (E_RNA) where: Base-Base interactions energy: -1065.032 where: short stacking energy: -445.204 Base-Backbone interact. energy: -0.894 local terms energy: -499.958827 where: bonds (distance) C4'-P energy: -89.576 bonds (distance) P-C4' energy: -83.699 flat angles C4'-P-C4' energy: -93.219 flat angles P-C4'-P energy: -78.054 tors. eta vs tors. theta energy: -155.410 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: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1881.396157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.396157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.796157 (E_RNA) where: Base-Base interactions energy: -1056.033 where: short stacking energy: -442.495 Base-Backbone interact. energy: -0.359 local terms energy: -497.404209 where: bonds (distance) C4'-P energy: -88.087 bonds (distance) P-C4' energy: -92.951 flat angles C4'-P-C4' energy: -102.852 flat angles P-C4'-P energy: -68.055 tors. eta vs tors. theta energy: -145.460 Dist. restrs. and SS energy: -327.600 (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: 458 Temperature: 1.100000 Total energy: -1789.687937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.687937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.687937 (E_RNA) where: Base-Base interactions energy: -1029.566 where: short stacking energy: -429.398 Base-Backbone interact. energy: 4.196 local terms energy: -449.318145 where: bonds (distance) C4'-P energy: -79.765 bonds (distance) P-C4' energy: -71.070 flat angles C4'-P-C4' energy: -98.007 flat angles P-C4'-P energy: -63.802 tors. eta vs tors. theta energy: -136.673 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: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1781.437848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.437848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.237848 (E_RNA) where: Base-Base interactions energy: -991.455 where: short stacking energy: -400.649 Base-Backbone interact. energy: 1.465 local terms energy: -469.248007 where: bonds (distance) C4'-P energy: -80.560 bonds (distance) P-C4' energy: -74.466 flat angles C4'-P-C4' energy: -102.652 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -147.588 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1673.492233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.492233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.492233 (E_RNA) where: Base-Base interactions energy: -964.846 where: short stacking energy: -402.079 Base-Backbone interact. energy: -0.724 local terms energy: -383.921720 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -80.981 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -124.325 Dist. restrs. and SS energy: -324.000 (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: 458 Temperature: 1.250000 Total energy: -1597.748574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.748574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.548574 (E_RNA) where: Base-Base interactions energy: -916.343 where: short stacking energy: -364.273 Base-Backbone interact. energy: -0.126 local terms energy: -368.079535 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -75.708 flat angles C4'-P-C4' energy: -76.933 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -110.344 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1575.449249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.249249 (E_RNA) where: Base-Base interactions energy: -897.716 where: short stacking energy: -359.465 Base-Backbone interact. energy: 0.767 local terms energy: -383.300149 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -78.974 flat angles C4'-P-C4' energy: -85.519 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -109.797 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: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1489.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.087496 (E_RNA) where: Base-Base interactions energy: -786.065 where: short stacking energy: -309.249 Base-Backbone interact. energy: -1.880 local terms energy: -388.142358 where: bonds (distance) C4'-P energy: -81.646 bonds (distance) P-C4' energy: -74.117 flat angles C4'-P-C4' energy: -89.309 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -110.418 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2015.223033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.223033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.223033 (E_RNA) where: Base-Base interactions energy: -1178.954 where: short stacking energy: -468.884 Base-Backbone interact. energy: -1.624 local terms energy: -510.645104 where: bonds (distance) C4'-P energy: -84.198 bonds (distance) P-C4' energy: -96.958 flat angles C4'-P-C4' energy: -91.858 flat angles P-C4'-P energy: -74.807 tors. eta vs tors. theta energy: -162.825 Dist. restrs. and SS energy: -324.000 (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: 459 Temperature: 0.950000 Total energy: -1938.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.095080 (E_RNA) where: Base-Base interactions energy: -1100.669 where: short stacking energy: -460.011 Base-Backbone interact. energy: 6.212 local terms energy: -518.638376 where: bonds (distance) C4'-P energy: -89.951 bonds (distance) P-C4' energy: -89.157 flat angles C4'-P-C4' energy: -109.830 flat angles P-C4'-P energy: -76.479 tors. eta vs tors. theta energy: -153.221 Dist. restrs. and SS energy: -325.800 (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: 459 Temperature: 1.000000 Total energy: -1907.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.195286 (E_RNA) where: Base-Base interactions energy: -1079.595 where: short stacking energy: -453.312 Base-Backbone interact. energy: -0.207 local terms energy: -503.393573 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -82.747 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -68.275 tors. eta vs tors. theta energy: -156.170 Dist. restrs. and SS energy: -324.000 (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: 459 Temperature: 1.050000 Total energy: -1863.521373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.521373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.321373 (E_RNA) where: Base-Base interactions energy: -1098.591 where: short stacking energy: -429.666 Base-Backbone interact. energy: 1.362 local terms energy: -453.092051 where: bonds (distance) C4'-P energy: -75.158 bonds (distance) P-C4' energy: -79.625 flat angles C4'-P-C4' energy: -103.017 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -138.748 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1802.969650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.969650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.569650 (E_RNA) where: Base-Base interactions energy: -1022.749 where: short stacking energy: -408.356 Base-Backbone interact. energy: -2.257 local terms energy: -448.564397 where: bonds (distance) C4'-P energy: -80.240 bonds (distance) P-C4' energy: -85.165 flat angles C4'-P-C4' energy: -85.814 flat angles P-C4'-P energy: -56.510 tors. eta vs tors. theta energy: -140.835 Dist. restrs. and SS energy: -329.400 (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: 459 Temperature: 1.150000 Total energy: -1767.911416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.911416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.311416 (E_RNA) where: Base-Base interactions energy: -1007.860 where: short stacking energy: -409.316 Base-Backbone interact. energy: -1.190 local terms energy: -449.260743 where: bonds (distance) C4'-P energy: -79.537 bonds (distance) P-C4' energy: -76.202 flat angles C4'-P-C4' energy: -92.173 flat angles P-C4'-P energy: -54.816 tors. eta vs tors. theta energy: -146.534 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1655.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.894957 (E_RNA) where: Base-Base interactions energy: -916.949 where: short stacking energy: -382.164 Base-Backbone interact. energy: 3.605 local terms energy: -423.551186 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -95.319 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -127.104 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: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1592.276078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.276078 (E_RNA) where: Base-Base interactions energy: -910.272 where: short stacking energy: -360.792 Base-Backbone interact. energy: -1.753 local terms energy: -374.250673 where: bonds (distance) C4'-P energy: -74.527 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -54.890 tors. eta vs tors. theta energy: -111.468 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1578.770899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.770899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.970899 (E_RNA) where: Base-Base interactions energy: -896.203 where: short stacking energy: -348.128 Base-Backbone interact. energy: 4.080 local terms energy: -387.847508 where: bonds (distance) C4'-P energy: -76.889 bonds (distance) P-C4' energy: -81.266 flat angles C4'-P-C4' energy: -75.162 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -107.596 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: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1490.117097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.117097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.717097 (E_RNA) where: Base-Base interactions energy: -832.587 where: short stacking energy: -353.149 Base-Backbone interact. energy: 6.232 local terms energy: -370.362777 where: bonds (distance) C4'-P energy: -71.544 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -53.011 tors. eta vs tors. theta energy: -107.700 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2009.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.498496 (E_RNA) where: Base-Base interactions energy: -1147.206 where: short stacking energy: -478.266 Base-Backbone interact. energy: -0.020 local terms energy: -533.272457 where: bonds (distance) C4'-P energy: -104.402 bonds (distance) P-C4' energy: -91.222 flat angles C4'-P-C4' energy: -104.767 flat angles P-C4'-P energy: -76.113 tors. eta vs tors. theta energy: -156.768 Dist. restrs. and SS energy: -329.400 (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: 460 Temperature: 0.950000 Total energy: -1927.543835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.543835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.543835 (E_RNA) where: Base-Base interactions energy: -1099.976 where: short stacking energy: -454.200 Base-Backbone interact. energy: -3.060 local terms energy: -509.508673 where: bonds (distance) C4'-P energy: -84.366 bonds (distance) P-C4' energy: -95.139 flat angles C4'-P-C4' energy: -107.138 flat angles P-C4'-P energy: -69.354 tors. eta vs tors. theta energy: -153.512 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1884.448108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.448108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.848108 (E_RNA) where: Base-Base interactions energy: -1087.604 where: short stacking energy: -451.271 Base-Backbone interact. energy: -0.510 local terms energy: -477.733451 where: bonds (distance) C4'-P energy: -86.706 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -105.075 flat angles P-C4'-P energy: -50.076 tors. eta vs tors. theta energy: -155.877 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: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1858.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.899962 (E_RNA) where: Base-Base interactions energy: -1089.566 where: short stacking energy: -444.856 Base-Backbone interact. energy: -1.579 local terms energy: -457.754554 where: bonds (distance) C4'-P energy: -76.303 bonds (distance) P-C4' energy: -74.952 flat angles C4'-P-C4' energy: -104.283 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -150.229 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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1802.101383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.101383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.901383 (E_RNA) where: Base-Base interactions energy: -1051.142 where: short stacking energy: -417.673 Base-Backbone interact. energy: -1.403 local terms energy: -436.356829 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -74.280 flat angles C4'-P-C4' energy: -89.931 flat angles P-C4'-P energy: -70.666 tors. eta vs tors. theta energy: -130.090 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1765.770990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.770990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.570990 (E_RNA) where: Base-Base interactions energy: -999.406 where: short stacking energy: -404.392 Base-Backbone interact. energy: 0.693 local terms energy: -444.858148 where: bonds (distance) C4'-P energy: -71.409 bonds (distance) P-C4' energy: -86.314 flat angles C4'-P-C4' energy: -94.774 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -134.692 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1660.822251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.822251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.022251 (E_RNA) where: Base-Base interactions energy: -925.836 where: short stacking energy: -365.425 Base-Backbone interact. energy: -3.221 local terms energy: -414.965536 where: bonds (distance) C4'-P energy: -67.500 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -94.436 flat angles P-C4'-P energy: -57.144 tors. eta vs tors. theta energy: -119.650 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1555.637331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.637331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.637331 (E_RNA) where: Base-Base interactions energy: -880.497 where: short stacking energy: -360.714 Base-Backbone interact. energy: 0.284 local terms energy: -369.423615 where: bonds (distance) C4'-P energy: -70.615 bonds (distance) P-C4' energy: -62.579 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -111.121 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1611.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.224305 (E_RNA) where: Base-Base interactions energy: -902.380 where: short stacking energy: -371.380 Base-Backbone interact. energy: 0.394 local terms energy: -394.237659 where: bonds (distance) C4'-P energy: -65.704 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -86.163 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -113.729 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: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1535.026275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.026275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.426275 (E_RNA) where: Base-Base interactions energy: -863.104 where: short stacking energy: -328.844 Base-Backbone interact. energy: 4.278 local terms energy: -375.599950 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -68.138 flat angles C4'-P-C4' energy: -75.772 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -108.607 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1997.206044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.206044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.206044 (E_RNA) where: Base-Base interactions energy: -1186.564 where: short stacking energy: -482.892 Base-Backbone interact. energy: -1.239 local terms energy: -494.403715 where: bonds (distance) C4'-P energy: -91.511 bonds (distance) P-C4' energy: -70.185 flat angles C4'-P-C4' energy: -104.104 flat angles P-C4'-P energy: -67.947 tors. eta vs tors. theta energy: -160.657 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: 461 Temperature: 0.950000 Total energy: -1936.706663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.706663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.706663 (E_RNA) where: Base-Base interactions energy: -1108.691 where: short stacking energy: -467.884 Base-Backbone interact. energy: -1.998 local terms energy: -511.017866 where: bonds (distance) C4'-P energy: -85.037 bonds (distance) P-C4' energy: -104.383 flat angles C4'-P-C4' energy: -100.386 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -149.275 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1893.242996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.242996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.842996 (E_RNA) where: Base-Base interactions energy: -1075.327 where: short stacking energy: -436.577 Base-Backbone interact. energy: 0.539 local terms energy: -498.055298 where: bonds (distance) C4'-P energy: -81.871 bonds (distance) P-C4' energy: -81.546 flat angles C4'-P-C4' energy: -107.210 flat angles P-C4'-P energy: -70.118 tors. eta vs tors. theta energy: -157.310 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: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1874.090062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.090062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.090062 (E_RNA) where: Base-Base interactions energy: -1069.670 where: short stacking energy: -439.397 Base-Backbone interact. energy: -0.647 local terms energy: -488.773674 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -93.944 flat angles C4'-P-C4' energy: -100.643 flat angles P-C4'-P energy: -66.370 tors. eta vs tors. theta energy: -151.500 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: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1808.484318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.484318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.684318 (E_RNA) where: Base-Base interactions energy: -1023.556 where: short stacking energy: -414.403 Base-Backbone interact. energy: 1.036 local terms energy: -478.164208 where: bonds (distance) C4'-P energy: -92.181 bonds (distance) P-C4' energy: -78.673 flat angles C4'-P-C4' energy: -99.611 flat angles P-C4'-P energy: -73.546 tors. eta vs tors. theta energy: -134.154 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1717.537846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.537846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.337846 (E_RNA) where: Base-Base interactions energy: -983.632 where: short stacking energy: -417.145 Base-Backbone interact. energy: -1.281 local terms energy: -419.425227 where: bonds (distance) C4'-P energy: -77.020 bonds (distance) P-C4' energy: -78.278 flat angles C4'-P-C4' energy: -82.940 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -133.221 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1762.297149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.297149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.297149 (E_RNA) where: Base-Base interactions energy: -991.169 where: short stacking energy: -396.936 Base-Backbone interact. energy: 2.025 local terms energy: -440.153493 where: bonds (distance) C4'-P energy: -74.850 bonds (distance) P-C4' energy: -69.000 flat angles C4'-P-C4' energy: -90.200 flat angles P-C4'-P energy: -61.501 tors. eta vs tors. theta energy: -144.602 Dist. restrs. and SS energy: -333.000 (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: 461 Temperature: 1.250000 Total energy: -1609.252556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.252556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.252556 (E_RNA) where: Base-Base interactions energy: -898.373 where: short stacking energy: -362.029 Base-Backbone interact. energy: 3.203 local terms energy: -408.081935 where: bonds (distance) C4'-P energy: -78.059 bonds (distance) P-C4' energy: -78.927 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -48.146 tors. eta vs tors. theta energy: -116.647 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1521.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.588098 (E_RNA) where: Base-Base interactions energy: -847.901 where: short stacking energy: -326.904 Base-Backbone interact. energy: -2.406 local terms energy: -358.280877 where: bonds (distance) C4'-P energy: -70.883 bonds (distance) P-C4' energy: -64.694 flat angles C4'-P-C4' energy: -70.825 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -101.364 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1493.476256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.476256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.876256 (E_RNA) where: Base-Base interactions energy: -857.840 where: short stacking energy: -341.672 Base-Backbone interact. energy: 0.139 local terms energy: -353.175183 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -83.571 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -96.882 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1994.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.327898 (E_RNA) where: Base-Base interactions energy: -1145.720 where: short stacking energy: -474.268 Base-Backbone interact. energy: -0.531 local terms energy: -526.075993 where: bonds (distance) C4'-P energy: -83.297 bonds (distance) P-C4' energy: -97.039 flat angles C4'-P-C4' energy: -105.541 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -159.814 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1907.508581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.508581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.108581 (E_RNA) where: Base-Base interactions energy: -1113.713 where: short stacking energy: -461.988 Base-Backbone interact. energy: -0.073 local terms energy: -473.322473 where: bonds (distance) C4'-P energy: -81.929 bonds (distance) P-C4' energy: -82.733 flat angles C4'-P-C4' energy: -89.738 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -150.967 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1903.688197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.688197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.088197 (E_RNA) where: Base-Base interactions energy: -1098.354 where: short stacking energy: -474.225 Base-Backbone interact. energy: -0.327 local terms energy: -486.407075 where: bonds (distance) C4'-P energy: -81.228 bonds (distance) P-C4' energy: -87.713 flat angles C4'-P-C4' energy: -98.102 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -157.154 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1876.151765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.151765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.751765 (E_RNA) where: Base-Base interactions energy: -1067.276 where: short stacking energy: -454.596 Base-Backbone interact. energy: -1.100 local terms energy: -496.376134 where: bonds (distance) C4'-P energy: -87.606 bonds (distance) P-C4' energy: -88.094 flat angles C4'-P-C4' energy: -97.790 flat angles P-C4'-P energy: -68.972 tors. eta vs tors. theta energy: -153.914 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1802.582059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.582059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.182059 (E_RNA) where: Base-Base interactions energy: -1024.819 where: short stacking energy: -410.210 Base-Backbone interact. energy: 6.463 local terms energy: -463.826488 where: bonds (distance) C4'-P energy: -84.916 bonds (distance) P-C4' energy: -77.446 flat angles C4'-P-C4' energy: -94.300 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -143.852 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1701.138489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.138489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.538489 (E_RNA) where: Base-Base interactions energy: -960.229 where: short stacking energy: -395.198 Base-Backbone interact. energy: -1.955 local terms energy: -420.354338 where: bonds (distance) C4'-P energy: -86.881 bonds (distance) P-C4' energy: -70.709 flat angles C4'-P-C4' energy: -86.801 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -133.508 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: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1781.223703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.223703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.823703 (E_RNA) where: Base-Base interactions energy: -1004.577 where: short stacking energy: -419.078 Base-Backbone interact. energy: -0.722 local terms energy: -455.524565 where: bonds (distance) C4'-P energy: -79.263 bonds (distance) P-C4' energy: -82.452 flat angles C4'-P-C4' energy: -96.496 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -146.828 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1619.416959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.416959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.616959 (E_RNA) where: Base-Base interactions energy: -914.402 where: short stacking energy: -363.773 Base-Backbone interact. energy: -0.904 local terms energy: -405.311042 where: bonds (distance) C4'-P energy: -78.025 bonds (distance) P-C4' energy: -78.399 flat angles C4'-P-C4' energy: -79.969 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -115.340 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1544.293899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.893899 (E_RNA) where: Base-Base interactions energy: -873.575 where: short stacking energy: -347.518 Base-Backbone interact. energy: -1.490 local terms energy: -366.828935 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -77.507 flat angles P-C4'-P energy: -53.796 tors. eta vs tors. theta energy: -105.256 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1460.222531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.022531 (E_RNA) where: Base-Base interactions energy: -823.830 where: short stacking energy: -302.188 Base-Backbone interact. energy: -0.760 local terms energy: -349.432125 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -86.809 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -91.284 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2008.985272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.985272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.985272 (E_RNA) where: Base-Base interactions energy: -1154.845 where: short stacking energy: -467.685 Base-Backbone interact. energy: 1.746 local terms energy: -531.886578 where: bonds (distance) C4'-P energy: -90.336 bonds (distance) P-C4' energy: -97.110 flat angles C4'-P-C4' energy: -102.535 flat angles P-C4'-P energy: -77.570 tors. eta vs tors. theta energy: -164.335 Dist. restrs. and SS energy: -324.000 (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: 463 Temperature: 0.950000 Total energy: -1940.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.910553 (E_RNA) where: Base-Base interactions energy: -1084.492 where: short stacking energy: -477.853 Base-Backbone interact. energy: 0.227 local terms energy: -519.644944 where: bonds (distance) C4'-P energy: -98.921 bonds (distance) P-C4' energy: -82.763 flat angles C4'-P-C4' energy: -99.264 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -164.840 Dist. restrs. and SS energy: -336.600 (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: 463 Temperature: 1.000000 Total energy: -1894.105299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.105299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.705299 (E_RNA) where: Base-Base interactions energy: -1096.343 where: short stacking energy: -462.658 Base-Backbone interact. energy: -0.810 local terms energy: -485.553149 where: bonds (distance) C4'-P energy: -80.642 bonds (distance) P-C4' energy: -81.878 flat angles C4'-P-C4' energy: -104.706 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -149.666 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1884.509495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.509495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.509495 (E_RNA) where: Base-Base interactions energy: -1089.829 where: short stacking energy: -438.263 Base-Backbone interact. energy: 1.083 local terms energy: -462.763289 where: bonds (distance) C4'-P energy: -72.744 bonds (distance) P-C4' energy: -65.674 flat angles C4'-P-C4' energy: -105.235 flat angles P-C4'-P energy: -71.923 tors. eta vs tors. theta energy: -147.187 Dist. restrs. and SS energy: -333.000 (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: 463 Temperature: 1.100000 Total energy: -1810.326110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.326110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.926110 (E_RNA) where: Base-Base interactions energy: -1023.030 where: short stacking energy: -424.830 Base-Backbone interact. energy: -2.528 local terms energy: -464.368052 where: bonds (distance) C4'-P energy: -81.884 bonds (distance) P-C4' energy: -83.018 flat angles C4'-P-C4' energy: -97.707 flat angles P-C4'-P energy: -65.143 tors. eta vs tors. theta energy: -136.616 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1783.719945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.719945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.919945 (E_RNA) where: Base-Base interactions energy: -999.912 where: short stacking energy: -417.520 Base-Backbone interact. energy: -1.306 local terms energy: -456.701914 where: bonds (distance) C4'-P energy: -66.187 bonds (distance) P-C4' energy: -75.577 flat angles C4'-P-C4' energy: -103.032 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -147.106 Dist. restrs. and SS energy: -325.800 (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: 463 Temperature: 1.200000 Total energy: -1660.530400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.530400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.730400 (E_RNA) where: Base-Base interactions energy: -931.287 where: short stacking energy: -382.140 Base-Backbone interact. energy: 1.792 local terms energy: -414.236009 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -80.691 flat angles C4'-P-C4' energy: -86.913 flat angles P-C4'-P energy: -58.281 tors. eta vs tors. theta energy: -125.222 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: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1612.806454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.806454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.606454 (E_RNA) where: Base-Base interactions energy: -900.450 where: short stacking energy: -358.406 Base-Backbone interact. energy: 3.604 local terms energy: -402.759738 where: bonds (distance) C4'-P energy: -71.228 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -53.666 tors. eta vs tors. theta energy: -111.051 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1571.127797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.127797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.527797 (E_RNA) where: Base-Base interactions energy: -882.139 where: short stacking energy: -347.592 Base-Backbone interact. energy: -1.393 local terms energy: -386.995265 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -76.940 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -113.252 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1430.543089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.543089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.543089 (E_RNA) where: Base-Base interactions energy: -800.039 where: short stacking energy: -314.410 Base-Backbone interact. energy: 3.570 local terms energy: -337.074066 where: bonds (distance) C4'-P energy: -64.228 bonds (distance) P-C4' energy: -73.145 flat angles C4'-P-C4' energy: -68.797 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -90.809 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2016.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.679431 (E_RNA) where: Base-Base interactions energy: -1180.658 where: short stacking energy: -481.745 Base-Backbone interact. energy: 0.472 local terms energy: -510.492713 where: bonds (distance) C4'-P energy: -91.754 bonds (distance) P-C4' energy: -90.337 flat angles C4'-P-C4' energy: -99.285 flat angles P-C4'-P energy: -69.299 tors. eta vs tors. theta energy: -159.819 Dist. restrs. and SS energy: -325.800 (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: 464 Temperature: 0.950000 Total energy: -1926.610054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.610054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.210054 (E_RNA) where: Base-Base interactions energy: -1111.252 where: short stacking energy: -467.235 Base-Backbone interact. energy: -1.749 local terms energy: -502.208483 where: bonds (distance) C4'-P energy: -84.137 bonds (distance) P-C4' energy: -83.702 flat angles C4'-P-C4' energy: -98.915 flat angles P-C4'-P energy: -70.855 tors. eta vs tors. theta energy: -164.600 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1922.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.556814 (E_RNA) where: Base-Base interactions energy: -1090.948 where: short stacking energy: -456.910 Base-Backbone interact. energy: 2.191 local terms energy: -511.799332 where: bonds (distance) C4'-P energy: -90.753 bonds (distance) P-C4' energy: -84.001 flat angles C4'-P-C4' energy: -100.653 flat angles P-C4'-P energy: -79.605 tors. eta vs tors. theta energy: -156.787 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1852.628887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.828887 (E_RNA) where: Base-Base interactions energy: -1069.702 where: short stacking energy: -430.575 Base-Backbone interact. energy: -0.819 local terms energy: -456.308042 where: bonds (distance) C4'-P energy: -68.826 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -100.758 flat angles P-C4'-P energy: -63.398 tors. eta vs tors. theta energy: -150.081 Dist. restrs. and SS energy: -325.800 (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: 464 Temperature: 1.100000 Total energy: -1835.825989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.825989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.625989 (E_RNA) where: Base-Base interactions energy: -1060.729 where: short stacking energy: -442.875 Base-Backbone interact. energy: 0.979 local terms energy: -453.875142 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -70.532 flat angles C4'-P-C4' energy: -96.807 flat angles P-C4'-P energy: -65.957 tors. eta vs tors. theta energy: -150.542 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: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1756.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.696975 (E_RNA) where: Base-Base interactions energy: -1017.033 where: short stacking energy: -417.596 Base-Backbone interact. energy: 3.726 local terms energy: -424.389702 where: bonds (distance) C4'-P energy: -72.091 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -88.670 flat angles P-C4'-P energy: -52.454 tors. eta vs tors. theta energy: -131.352 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1660.039457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.039457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.839457 (E_RNA) where: Base-Base interactions energy: -929.993 where: short stacking energy: -391.078 Base-Backbone interact. energy: 2.380 local terms energy: -410.226323 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -65.907 flat angles C4'-P-C4' energy: -94.441 flat angles P-C4'-P energy: -52.915 tors. eta vs tors. theta energy: -132.620 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1655.274390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.274390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.074390 (E_RNA) where: Base-Base interactions energy: -933.971 where: short stacking energy: -364.985 Base-Backbone interact. energy: 5.943 local terms energy: -414.046033 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -75.219 flat angles C4'-P-C4' energy: -90.839 flat angles P-C4'-P energy: -61.180 tors. eta vs tors. theta energy: -124.606 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1541.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.159073 (E_RNA) where: Base-Base interactions energy: -850.632 where: short stacking energy: -314.229 Base-Backbone interact. energy: -2.504 local terms energy: -388.023446 where: bonds (distance) C4'-P energy: -66.082 bonds (distance) P-C4' energy: -83.509 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -107.995 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: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1366.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.812831 (E_RNA) where: Base-Base interactions energy: -748.049 where: short stacking energy: -284.163 Base-Backbone interact. energy: -2.091 local terms energy: -340.671933 where: bonds (distance) C4'-P energy: -74.423 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -76.724 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -88.315 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: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1993.347417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.347417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.147417 (E_RNA) where: Base-Base interactions energy: -1151.571 where: short stacking energy: -485.308 Base-Backbone interact. energy: -0.635 local terms energy: -509.941280 where: bonds (distance) C4'-P energy: -81.012 bonds (distance) P-C4' energy: -84.497 flat angles C4'-P-C4' energy: -103.899 flat angles P-C4'-P energy: -80.278 tors. eta vs tors. theta energy: -160.256 Dist. restrs. and SS energy: -331.200 (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: 465 Temperature: 0.950000 Total energy: -1941.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.926154 (E_RNA) where: Base-Base interactions energy: -1127.027 where: short stacking energy: -472.657 Base-Backbone interact. energy: -0.851 local terms energy: -500.047768 where: bonds (distance) C4'-P energy: -92.620 bonds (distance) P-C4' energy: -92.425 flat angles C4'-P-C4' energy: -95.480 flat angles P-C4'-P energy: -59.568 tors. eta vs tors. theta energy: -159.955 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1917.685972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.685972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.485972 (E_RNA) where: Base-Base interactions energy: -1102.579 where: short stacking energy: -455.392 Base-Backbone interact. energy: 1.790 local terms energy: -494.697293 where: bonds (distance) C4'-P energy: -82.157 bonds (distance) P-C4' energy: -84.303 flat angles C4'-P-C4' energy: -104.871 flat angles P-C4'-P energy: -77.435 tors. eta vs tors. theta energy: -145.932 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: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1851.584473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.584473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.784473 (E_RNA) where: Base-Base interactions energy: -1062.006 where: short stacking energy: -457.358 Base-Backbone interact. energy: 1.457 local terms energy: -465.235547 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -88.606 flat angles C4'-P-C4' energy: -87.100 flat angles P-C4'-P energy: -70.474 tors. eta vs tors. theta energy: -152.339 Dist. restrs. and SS energy: -325.800 (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: 465 Temperature: 1.100000 Total energy: -1811.956459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.956459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.956459 (E_RNA) where: Base-Base interactions energy: -1066.988 where: short stacking energy: -446.849 Base-Backbone interact. energy: -3.072 local terms energy: -426.896932 where: bonds (distance) C4'-P energy: -67.211 bonds (distance) P-C4' energy: -65.863 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -65.285 tors. eta vs tors. theta energy: -137.300 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: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1765.252585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.252585 (E_RNA) where: Base-Base interactions energy: -1001.262 where: short stacking energy: -406.809 Base-Backbone interact. energy: 1.430 local terms energy: -450.421108 where: bonds (distance) C4'-P energy: -77.486 bonds (distance) P-C4' energy: -94.788 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -134.229 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1675.592840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.592840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.192840 (E_RNA) where: Base-Base interactions energy: -943.334 where: short stacking energy: -375.928 Base-Backbone interact. energy: 1.467 local terms energy: -413.326530 where: bonds (distance) C4'-P energy: -82.021 bonds (distance) P-C4' energy: -67.033 flat angles C4'-P-C4' energy: -87.549 flat angles P-C4'-P energy: -49.433 tors. eta vs tors. theta energy: -127.289 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1673.735513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.735513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.335513 (E_RNA) where: Base-Base interactions energy: -930.170 where: short stacking energy: -379.906 Base-Backbone interact. energy: 4.957 local terms energy: -419.122338 where: bonds (distance) C4'-P energy: -61.503 bonds (distance) P-C4' energy: -78.846 flat angles C4'-P-C4' energy: -94.425 flat angles P-C4'-P energy: -53.358 tors. eta vs tors. theta energy: -130.991 Dist. restrs. and SS energy: -329.400 (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: 465 Temperature: 1.300000 Total energy: -1536.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.754739 (E_RNA) where: Base-Base interactions energy: -856.622 where: short stacking energy: -319.884 Base-Backbone interact. energy: 6.095 local terms energy: -387.227978 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -70.242 flat angles C4'-P-C4' energy: -90.617 flat angles P-C4'-P energy: -46.216 tors. eta vs tors. theta energy: -102.259 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1405.094823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.094823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.094823 (E_RNA) where: Base-Base interactions energy: -785.936 where: short stacking energy: -290.409 Base-Backbone interact. energy: 3.234 local terms energy: -325.392898 where: bonds (distance) C4'-P energy: -58.737 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -87.772 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: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2003.717267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.717267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.917267 (E_RNA) where: Base-Base interactions energy: -1153.610 where: short stacking energy: -485.551 Base-Backbone interact. energy: -1.062 local terms energy: -523.245719 where: bonds (distance) C4'-P energy: -84.713 bonds (distance) P-C4' energy: -98.799 flat angles C4'-P-C4' energy: -103.306 flat angles P-C4'-P energy: -76.167 tors. eta vs tors. theta energy: -160.260 Dist. restrs. and SS energy: -325.800 (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: 466 Temperature: 0.950000 Total energy: -1929.340702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.940702 (E_RNA) where: Base-Base interactions energy: -1108.195 where: short stacking energy: -483.126 Base-Backbone interact. energy: 2.055 local terms energy: -511.800639 where: bonds (distance) C4'-P energy: -84.806 bonds (distance) P-C4' energy: -86.323 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -70.104 tors. eta vs tors. theta energy: -157.835 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1917.888248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.888248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.088248 (E_RNA) where: Base-Base interactions energy: -1114.173 where: short stacking energy: -455.183 Base-Backbone interact. energy: 4.824 local terms energy: -509.739567 where: bonds (distance) C4'-P energy: -92.426 bonds (distance) P-C4' energy: -87.639 flat angles C4'-P-C4' energy: -104.021 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -153.174 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: 466 Temperature: 1.050000 Total energy: -1875.627008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.627008 (E_RNA) where: Base-Base interactions energy: -1045.321 where: short stacking energy: -432.945 Base-Backbone interact. energy: -1.272 local terms energy: -505.034312 where: bonds (distance) C4'-P energy: -85.310 bonds (distance) P-C4' energy: -90.102 flat angles C4'-P-C4' energy: -106.213 flat angles P-C4'-P energy: -69.119 tors. eta vs tors. theta energy: -154.291 Dist. restrs. and SS energy: -324.000 (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: 466 Temperature: 1.100000 Total energy: -1796.913948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.913948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.113948 (E_RNA) where: Base-Base interactions energy: -1032.309 where: short stacking energy: -419.234 Base-Backbone interact. energy: 0.412 local terms energy: -448.216287 where: bonds (distance) C4'-P energy: -88.776 bonds (distance) P-C4' energy: -69.884 flat angles C4'-P-C4' energy: -88.665 flat angles P-C4'-P energy: -58.324 tors. eta vs tors. theta energy: -142.567 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1783.689114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.689114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.489114 (E_RNA) where: Base-Base interactions energy: -1003.363 where: short stacking energy: -403.009 Base-Backbone interact. energy: 0.659 local terms energy: -458.784897 where: bonds (distance) C4'-P energy: -81.012 bonds (distance) P-C4' energy: -75.507 flat angles C4'-P-C4' energy: -96.424 flat angles P-C4'-P energy: -68.064 tors. eta vs tors. theta energy: -137.779 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1692.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.432051 (E_RNA) where: Base-Base interactions energy: -960.164 where: short stacking energy: -393.482 Base-Backbone interact. energy: -0.556 local terms energy: -416.712367 where: bonds (distance) C4'-P energy: -63.495 bonds (distance) P-C4' energy: -82.661 flat angles C4'-P-C4' energy: -88.608 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -132.517 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: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1632.893537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.893537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.893537 (E_RNA) where: Base-Base interactions energy: -899.235 where: short stacking energy: -360.197 Base-Backbone interact. energy: -0.554 local terms energy: -400.104562 where: bonds (distance) C4'-P energy: -70.948 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -74.424 flat angles P-C4'-P energy: -62.506 tors. eta vs tors. theta energy: -124.149 Dist. restrs. and SS energy: -333.000 (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: 466 Temperature: 1.300000 Total energy: -1532.282978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.282978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.082978 (E_RNA) where: Base-Base interactions energy: -881.496 where: short stacking energy: -337.236 Base-Backbone interact. energy: 1.195 local terms energy: -356.782690 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -112.232 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1431.849023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.849023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.449023 (E_RNA) where: Base-Base interactions energy: -796.116 where: short stacking energy: -320.616 Base-Backbone interact. energy: 0.375 local terms energy: -360.708267 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -71.830 flat angles C4'-P-C4' energy: -79.113 flat angles P-C4'-P energy: -62.057 tors. eta vs tors. theta energy: -91.736 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1997.745911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.745911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.745911 (E_RNA) where: Base-Base interactions energy: -1142.239 where: short stacking energy: -481.286 Base-Backbone interact. energy: -1.771 local terms energy: -529.735842 where: bonds (distance) C4'-P energy: -94.263 bonds (distance) P-C4' energy: -84.229 flat angles C4'-P-C4' energy: -112.162 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -165.522 Dist. restrs. and SS energy: -324.000 (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: 467 Temperature: 0.950000 Total energy: -1928.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.318482 (E_RNA) where: Base-Base interactions energy: -1120.195 where: short stacking energy: -473.283 Base-Backbone interact. energy: 1.155 local terms energy: -482.279190 where: bonds (distance) C4'-P energy: -80.132 bonds (distance) P-C4' energy: -87.817 flat angles C4'-P-C4' energy: -106.068 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -152.938 Dist. restrs. and SS energy: -327.600 (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: 467 Temperature: 1.000000 Total energy: -1909.387508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.387508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.187508 (E_RNA) where: Base-Base interactions energy: -1099.370 where: short stacking energy: -460.672 Base-Backbone interact. energy: -0.267 local terms energy: -487.550343 where: bonds (distance) C4'-P energy: -80.519 bonds (distance) P-C4' energy: -90.935 flat angles C4'-P-C4' energy: -96.635 flat angles P-C4'-P energy: -66.967 tors. eta vs tors. theta energy: -152.493 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1890.373418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.373418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.173418 (E_RNA) where: Base-Base interactions energy: -1092.161 where: short stacking energy: -443.562 Base-Backbone interact. energy: -0.557 local terms energy: -493.455367 where: bonds (distance) C4'-P energy: -81.807 bonds (distance) P-C4' energy: -84.160 flat angles C4'-P-C4' energy: -100.157 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -156.520 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: 467 Temperature: 1.100000 Total energy: -1806.460727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.460727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.260727 (E_RNA) where: Base-Base interactions energy: -1030.696 where: short stacking energy: -412.865 Base-Backbone interact. energy: -1.550 local terms energy: -470.014334 where: bonds (distance) C4'-P energy: -66.931 bonds (distance) P-C4' energy: -94.050 flat angles C4'-P-C4' energy: -95.470 flat angles P-C4'-P energy: -64.199 tors. eta vs tors. theta energy: -149.364 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1783.368515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.368515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.568515 (E_RNA) where: Base-Base interactions energy: -1019.126 where: short stacking energy: -418.199 Base-Backbone interact. energy: 0.569 local terms energy: -448.011708 where: bonds (distance) C4'-P energy: -85.082 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -89.489 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -134.989 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1645.729526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.729526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.729526 (E_RNA) where: Base-Base interactions energy: -896.269 where: short stacking energy: -363.495 Base-Backbone interact. energy: -1.265 local terms energy: -424.195674 where: bonds (distance) C4'-P energy: -68.230 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -89.652 flat angles P-C4'-P energy: -65.056 tors. eta vs tors. theta energy: -121.602 Dist. restrs. and SS energy: -324.000 (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: 467 Temperature: 1.250000 Total energy: -1585.115404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.115404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.715404 (E_RNA) where: Base-Base interactions energy: -918.833 where: short stacking energy: -366.053 Base-Backbone interact. energy: 0.050 local terms energy: -372.932539 where: bonds (distance) C4'-P energy: -79.999 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -68.828 flat angles P-C4'-P energy: -51.260 tors. eta vs tors. theta energy: -116.229 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: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1607.722929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.722929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.522929 (E_RNA) where: Base-Base interactions energy: -910.266 where: short stacking energy: -367.032 Base-Backbone interact. energy: -0.059 local terms energy: -375.198228 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -76.686 flat angles C4'-P-C4' energy: -77.049 flat angles P-C4'-P energy: -47.101 tors. eta vs tors. theta energy: -116.454 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1437.066966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.066966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.266966 (E_RNA) where: Base-Base interactions energy: -808.253 where: short stacking energy: -312.184 Base-Backbone interact. energy: 0.666 local terms energy: -321.679947 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -79.907 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -93.626 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1992.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.393838 (E_RNA) where: Base-Base interactions energy: -1156.935 where: short stacking energy: -476.620 Base-Backbone interact. energy: -1.753 local terms energy: -513.705843 where: bonds (distance) C4'-P energy: -92.610 bonds (distance) P-C4' energy: -88.536 flat angles C4'-P-C4' energy: -101.099 flat angles P-C4'-P energy: -77.396 tors. eta vs tors. theta energy: -154.065 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1942.419452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.419452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.619452 (E_RNA) where: Base-Base interactions energy: -1107.839 where: short stacking energy: -463.231 Base-Backbone interact. energy: -1.003 local terms energy: -525.777370 where: bonds (distance) C4'-P energy: -87.645 bonds (distance) P-C4' energy: -95.171 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -159.276 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: 468 Temperature: 1.000000 Total energy: -1908.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.167734 (E_RNA) where: Base-Base interactions energy: -1100.956 where: short stacking energy: -464.732 Base-Backbone interact. energy: -0.830 local terms energy: -479.381271 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -68.668 flat angles C4'-P-C4' energy: -107.044 flat angles P-C4'-P energy: -62.903 tors. eta vs tors. theta energy: -159.220 Dist. restrs. and SS energy: -327.600 (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: 468 Temperature: 1.050000 Total energy: -1890.038859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.038859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.838859 (E_RNA) where: Base-Base interactions energy: -1101.121 where: short stacking energy: -463.757 Base-Backbone interact. energy: -1.914 local terms energy: -473.803376 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -78.714 flat angles C4'-P-C4' energy: -95.924 flat angles P-C4'-P energy: -69.507 tors. eta vs tors. theta energy: -154.137 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1811.416285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.416285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.616285 (E_RNA) where: Base-Base interactions energy: -1041.096 where: short stacking energy: -437.614 Base-Backbone interact. energy: 0.100 local terms energy: -471.620423 where: bonds (distance) C4'-P energy: -79.217 bonds (distance) P-C4' energy: -83.223 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -65.659 tors. eta vs tors. theta energy: -144.223 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1749.266020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.266020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.066020 (E_RNA) where: Base-Base interactions energy: -997.859 where: short stacking energy: -401.820 Base-Backbone interact. energy: -0.093 local terms energy: -438.114529 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -84.054 flat angles C4'-P-C4' energy: -94.157 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -127.895 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: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1710.882992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.882992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.082992 (E_RNA) where: Base-Base interactions energy: -972.555 where: short stacking energy: -415.437 Base-Backbone interact. energy: 4.554 local terms energy: -417.082630 where: bonds (distance) C4'-P energy: -77.330 bonds (distance) P-C4' energy: -60.155 flat angles C4'-P-C4' energy: -97.203 flat angles P-C4'-P energy: -50.708 tors. eta vs tors. theta energy: -131.686 Dist. restrs. and SS energy: -325.800 (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: 468 Temperature: 1.250000 Total energy: -1588.400832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.400832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.800832 (E_RNA) where: Base-Base interactions energy: -901.294 where: short stacking energy: -353.543 Base-Backbone interact. energy: -1.159 local terms energy: -376.347574 where: bonds (distance) C4'-P energy: -65.943 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -89.629 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -112.291 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1498.574558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.574558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.774558 (E_RNA) where: Base-Base interactions energy: -847.848 where: short stacking energy: -319.737 Base-Backbone interact. energy: 7.087 local terms energy: -368.013551 where: bonds (distance) C4'-P energy: -58.043 bonds (distance) P-C4' energy: -79.335 flat angles C4'-P-C4' energy: -83.473 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -95.372 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1579.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.093177 (E_RNA) where: Base-Base interactions energy: -876.661 where: short stacking energy: -334.900 Base-Backbone interact. energy: -2.205 local terms energy: -398.227027 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -121.481 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1991.344286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.344286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.544286 (E_RNA) where: Base-Base interactions energy: -1142.206 where: short stacking energy: -484.668 Base-Backbone interact. energy: -0.520 local terms energy: -522.817395 where: bonds (distance) C4'-P energy: -94.187 bonds (distance) P-C4' energy: -90.813 flat angles C4'-P-C4' energy: -106.783 flat angles P-C4'-P energy: -64.079 tors. eta vs tors. theta energy: -166.955 Dist. restrs. and SS energy: -325.800 (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: 469 Temperature: 0.950000 Total energy: -1939.753894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.753894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.553894 (E_RNA) where: Base-Base interactions energy: -1132.487 where: short stacking energy: -471.025 Base-Backbone interact. energy: 0.416 local terms energy: -494.483125 where: bonds (distance) C4'-P energy: -84.081 bonds (distance) P-C4' energy: -82.876 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -156.032 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: 469 Temperature: 1.000000 Total energy: -1920.361882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.361882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.561882 (E_RNA) where: Base-Base interactions energy: -1108.706 where: short stacking energy: -475.468 Base-Backbone interact. energy: -0.659 local terms energy: -494.196898 where: bonds (distance) C4'-P energy: -78.916 bonds (distance) P-C4' energy: -80.250 flat angles C4'-P-C4' energy: -102.978 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -157.331 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: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1858.384524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.384524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.384524 (E_RNA) where: Base-Base interactions energy: -1085.954 where: short stacking energy: -451.316 Base-Backbone interact. energy: -1.778 local terms energy: -455.652076 where: bonds (distance) C4'-P energy: -81.419 bonds (distance) P-C4' energy: -66.715 flat angles C4'-P-C4' energy: -98.184 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -149.219 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1779.697988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.697988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.297988 (E_RNA) where: Base-Base interactions energy: -983.376 where: short stacking energy: -413.087 Base-Backbone interact. energy: -2.193 local terms energy: -482.728824 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -89.293 flat angles C4'-P-C4' energy: -100.037 flat angles P-C4'-P energy: -64.099 tors. eta vs tors. theta energy: -141.161 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1738.573134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.573134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.373134 (E_RNA) where: Base-Base interactions energy: -992.848 where: short stacking energy: -394.000 Base-Backbone interact. energy: -0.771 local terms energy: -422.754270 where: bonds (distance) C4'-P energy: -68.235 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -57.244 tors. eta vs tors. theta energy: -128.103 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1677.798412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.798412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.598412 (E_RNA) where: Base-Base interactions energy: -946.535 where: short stacking energy: -380.753 Base-Backbone interact. energy: -0.980 local terms energy: -417.084289 where: bonds (distance) C4'-P energy: -74.182 bonds (distance) P-C4' energy: -67.381 flat angles C4'-P-C4' energy: -86.898 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -127.014 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: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1596.021333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.021333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.221333 (E_RNA) where: Base-Base interactions energy: -923.448 where: short stacking energy: -374.661 Base-Backbone interact. energy: -0.192 local terms energy: -382.581227 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -60.436 flat angles C4'-P-C4' energy: -93.004 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -107.683 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1581.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.563240 (E_RNA) where: Base-Base interactions energy: -909.672 where: short stacking energy: -360.579 Base-Backbone interact. energy: -1.893 local terms energy: -356.998218 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -69.489 flat angles C4'-P-C4' energy: -94.902 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -104.980 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1582.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.222430 (E_RNA) where: Base-Base interactions energy: -880.123 where: short stacking energy: -354.223 Base-Backbone interact. energy: -0.810 local terms energy: -388.288791 where: bonds (distance) C4'-P energy: -75.809 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -81.554 flat angles P-C4'-P energy: -48.600 tors. eta vs tors. theta energy: -124.962 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2000.974794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.974794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.174794 (E_RNA) where: Base-Base interactions energy: -1184.607 where: short stacking energy: -500.230 Base-Backbone interact. energy: 0.008 local terms energy: -508.576017 where: bonds (distance) C4'-P energy: -89.409 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -107.710 flat angles P-C4'-P energy: -70.201 tors. eta vs tors. theta energy: -168.658 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: 470 Temperature: 0.950000 Total energy: -1930.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.250684 (E_RNA) where: Base-Base interactions energy: -1098.467 where: short stacking energy: -450.536 Base-Backbone interact. energy: -1.880 local terms energy: -503.903941 where: bonds (distance) C4'-P energy: -86.834 bonds (distance) P-C4' energy: -88.429 flat angles C4'-P-C4' energy: -115.959 flat angles P-C4'-P energy: -55.186 tors. eta vs tors. theta energy: -157.497 Dist. restrs. and SS energy: -325.800 (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: 470 Temperature: 1.000000 Total energy: -1892.453602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.453602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.253602 (E_RNA) where: Base-Base interactions energy: -1086.349 where: short stacking energy: -443.085 Base-Backbone interact. energy: 0.657 local terms energy: -484.561929 where: bonds (distance) C4'-P energy: -86.134 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -93.824 flat angles P-C4'-P energy: -66.129 tors. eta vs tors. theta energy: -151.163 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1883.745852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.745852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.545852 (E_RNA) where: Base-Base interactions energy: -1096.104 where: short stacking energy: -461.320 Base-Backbone interact. energy: -1.269 local terms energy: -491.172790 where: bonds (distance) C4'-P energy: -90.811 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -57.820 tors. eta vs tors. theta energy: -151.075 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: 470 Temperature: 1.100000 Total energy: -1773.813818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.813818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.813818 (E_RNA) where: Base-Base interactions energy: -994.241 where: short stacking energy: -395.961 Base-Backbone interact. energy: -1.141 local terms energy: -454.431594 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -93.302 flat angles C4'-P-C4' energy: -104.564 flat angles P-C4'-P energy: -53.456 tors. eta vs tors. theta energy: -131.970 Dist. restrs. and SS energy: -324.000 (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: 470 Temperature: 1.150000 Total energy: -1750.423814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.423814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.023814 (E_RNA) where: Base-Base interactions energy: -995.186 where: short stacking energy: -405.526 Base-Backbone interact. energy: -4.824 local terms energy: -448.014070 where: bonds (distance) C4'-P energy: -77.925 bonds (distance) P-C4' energy: -81.229 flat angles C4'-P-C4' energy: -95.056 flat angles P-C4'-P energy: -61.320 tors. eta vs tors. theta energy: -132.483 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1624.110887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.110887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.910887 (E_RNA) where: Base-Base interactions energy: -917.168 where: short stacking energy: -367.722 Base-Backbone interact. energy: 5.129 local terms energy: -407.871899 where: bonds (distance) C4'-P energy: -72.515 bonds (distance) P-C4' energy: -76.208 flat angles C4'-P-C4' energy: -88.435 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -118.620 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1619.591847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.591847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.791847 (E_RNA) where: Base-Base interactions energy: -916.997 where: short stacking energy: -361.331 Base-Backbone interact. energy: -0.538 local terms energy: -403.257088 where: bonds (distance) C4'-P energy: -83.155 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -92.536 flat angles P-C4'-P energy: -59.284 tors. eta vs tors. theta energy: -119.730 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1572.343412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.343412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.943412 (E_RNA) where: Base-Base interactions energy: -880.102 where: short stacking energy: -334.149 Base-Backbone interact. energy: -0.625 local terms energy: -389.216483 where: bonds (distance) C4'-P energy: -71.531 bonds (distance) P-C4' energy: -79.041 flat angles C4'-P-C4' energy: -79.044 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -110.577 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1538.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.787234 (E_RNA) where: Base-Base interactions energy: -835.054 where: short stacking energy: -329.654 Base-Backbone interact. energy: -3.218 local terms energy: -381.515495 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -87.565 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -117.236 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2005.372775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.372775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.572775 (E_RNA) where: Base-Base interactions energy: -1182.477 where: short stacking energy: -481.257 Base-Backbone interact. energy: -0.850 local terms energy: -505.245320 where: bonds (distance) C4'-P energy: -79.973 bonds (distance) P-C4' energy: -84.753 flat angles C4'-P-C4' energy: -106.922 flat angles P-C4'-P energy: -75.710 tors. eta vs tors. theta energy: -157.888 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1945.236765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.236765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.436765 (E_RNA) where: Base-Base interactions energy: -1109.537 where: short stacking energy: -466.410 Base-Backbone interact. energy: -1.260 local terms energy: -508.639354 where: bonds (distance) C4'-P energy: -94.484 bonds (distance) P-C4' energy: -79.866 flat angles C4'-P-C4' energy: -107.450 flat angles P-C4'-P energy: -67.027 tors. eta vs tors. theta energy: -159.811 Dist. restrs. and SS energy: -325.800 (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: 471 Temperature: 1.000000 Total energy: -1874.990649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.990649 (E_RNA) where: Base-Base interactions energy: -1080.179 where: short stacking energy: -436.162 Base-Backbone interact. energy: 1.029 local terms energy: -471.840865 where: bonds (distance) C4'-P energy: -73.836 bonds (distance) P-C4' energy: -79.461 flat angles C4'-P-C4' energy: -99.965 flat angles P-C4'-P energy: -71.040 tors. eta vs tors. theta energy: -147.539 Dist. restrs. and SS energy: -324.000 (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: 471 Temperature: 1.050000 Total energy: -1875.445698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.445698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.445698 (E_RNA) where: Base-Base interactions energy: -1075.767 where: short stacking energy: -444.235 Base-Backbone interact. energy: -3.019 local terms energy: -481.659392 where: bonds (distance) C4'-P energy: -85.808 bonds (distance) P-C4' energy: -89.643 flat angles C4'-P-C4' energy: -88.883 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -143.287 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1781.347568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.347568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.547568 (E_RNA) where: Base-Base interactions energy: -1000.162 where: short stacking energy: -435.057 Base-Backbone interact. energy: 0.832 local terms energy: -465.217348 where: bonds (distance) C4'-P energy: -90.407 bonds (distance) P-C4' energy: -89.489 flat angles C4'-P-C4' energy: -87.140 flat angles P-C4'-P energy: -57.620 tors. eta vs tors. theta energy: -140.561 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1749.636243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.636243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.636243 (E_RNA) where: Base-Base interactions energy: -992.439 where: short stacking energy: -402.838 Base-Backbone interact. energy: -0.695 local terms energy: -432.502107 where: bonds (distance) C4'-P energy: -70.932 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -67.648 tors. eta vs tors. theta energy: -127.327 Dist. restrs. and SS energy: -324.000 (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: 471 Temperature: 1.200000 Total energy: -1695.073983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.073983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.273983 (E_RNA) where: Base-Base interactions energy: -954.068 where: short stacking energy: -367.350 Base-Backbone interact. energy: -2.504 local terms energy: -430.701700 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -80.542 flat angles C4'-P-C4' energy: -86.361 flat angles P-C4'-P energy: -60.850 tors. eta vs tors. theta energy: -125.809 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: 471 Temperature: 1.250000 Total energy: -1615.085005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.085005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.285005 (E_RNA) where: Base-Base interactions energy: -906.993 where: short stacking energy: -339.226 Base-Backbone interact. energy: 1.064 local terms energy: -392.356192 where: bonds (distance) C4'-P energy: -78.865 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -77.856 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -113.572 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1523.817262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.817262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.817262 (E_RNA) where: Base-Base interactions energy: -838.246 where: short stacking energy: -328.457 Base-Backbone interact. energy: -1.240 local terms energy: -387.331285 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -88.814 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -55.727 tors. eta vs tors. theta energy: -101.255 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1569.397553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.397553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.597553 (E_RNA) where: Base-Base interactions energy: -852.708 where: short stacking energy: -342.859 Base-Backbone interact. energy: 6.099 local terms energy: -405.988619 where: bonds (distance) C4'-P energy: -74.537 bonds (distance) P-C4' energy: -73.322 flat angles C4'-P-C4' energy: -82.456 flat angles P-C4'-P energy: -58.348 tors. eta vs tors. theta energy: -117.326 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2014.821841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.821841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.421841 (E_RNA) where: Base-Base interactions energy: -1153.618 where: short stacking energy: -467.327 Base-Backbone interact. energy: -1.348 local terms energy: -521.455553 where: bonds (distance) C4'-P energy: -92.831 bonds (distance) P-C4' energy: -93.353 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -162.938 Dist. restrs. and SS energy: -338.400 (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: 472 Temperature: 0.950000 Total energy: -1970.932228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.932228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.932228 (E_RNA) where: Base-Base interactions energy: -1124.701 where: short stacking energy: -471.646 Base-Backbone interact. energy: -0.971 local terms energy: -521.260831 where: bonds (distance) C4'-P energy: -96.404 bonds (distance) P-C4' energy: -81.708 flat angles C4'-P-C4' energy: -111.100 flat angles P-C4'-P energy: -76.248 tors. eta vs tors. theta energy: -155.801 Dist. restrs. and SS energy: -324.000 (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: 472 Temperature: 1.000000 Total energy: -1914.168620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.168620 (E_RNA) where: Base-Base interactions energy: -1114.825 where: short stacking energy: -456.277 Base-Backbone interact. energy: -1.814 local terms energy: -473.529340 where: bonds (distance) C4'-P energy: -85.267 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -98.077 flat angles P-C4'-P energy: -71.078 tors. eta vs tors. theta energy: -145.212 Dist. restrs. and SS energy: -324.000 (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: 472 Temperature: 1.050000 Total energy: -1828.939437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.939437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.739437 (E_RNA) where: Base-Base interactions energy: -1040.268 where: short stacking energy: -437.877 Base-Backbone interact. energy: 0.667 local terms energy: -485.138198 where: bonds (distance) C4'-P energy: -81.020 bonds (distance) P-C4' energy: -87.944 flat angles C4'-P-C4' energy: -99.287 flat angles P-C4'-P energy: -64.613 tors. eta vs tors. theta energy: -152.275 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: 472 Temperature: 1.100000 Total energy: -1779.204496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.204496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.804496 (E_RNA) where: Base-Base interactions energy: -1031.936 where: short stacking energy: -428.486 Base-Backbone interact. energy: -0.404 local terms energy: -444.464902 where: bonds (distance) C4'-P energy: -77.987 bonds (distance) P-C4' energy: -66.490 flat angles C4'-P-C4' energy: -95.025 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -143.258 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1764.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.843702 (E_RNA) where: Base-Base interactions energy: -986.003 where: short stacking energy: -410.410 Base-Backbone interact. energy: -1.076 local terms energy: -447.764844 where: bonds (distance) C4'-P energy: -82.741 bonds (distance) P-C4' energy: -67.610 flat angles C4'-P-C4' energy: -96.732 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -136.043 Dist. restrs. and SS energy: -329.400 (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: 472 Temperature: 1.200000 Total energy: -1696.403651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.003651 (E_RNA) where: Base-Base interactions energy: -968.414 where: short stacking energy: -387.899 Base-Backbone interact. energy: -0.498 local terms energy: -425.091994 where: bonds (distance) C4'-P energy: -67.042 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -95.196 flat angles P-C4'-P energy: -48.605 tors. eta vs tors. theta energy: -138.209 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: 472 Temperature: 1.250000 Total energy: -1674.241798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.241798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.241798 (E_RNA) where: Base-Base interactions energy: -935.554 where: short stacking energy: -388.138 Base-Backbone interact. energy: 0.808 local terms energy: -424.495472 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -76.696 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -65.542 tors. eta vs tors. theta energy: -134.803 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1570.538668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.538668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.738668 (E_RNA) where: Base-Base interactions energy: -864.964 where: short stacking energy: -345.852 Base-Backbone interact. energy: 0.484 local terms energy: -398.259139 where: bonds (distance) C4'-P energy: -69.623 bonds (distance) P-C4' energy: -77.629 flat angles C4'-P-C4' energy: -76.987 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -115.676 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1448.706137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.706137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.506137 (E_RNA) where: Base-Base interactions energy: -816.768 where: short stacking energy: -312.561 Base-Backbone interact. energy: 4.783 local terms energy: -350.521762 where: bonds (distance) C4'-P energy: -77.940 bonds (distance) P-C4' energy: -68.640 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -85.010 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2003.784591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.784591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.584591 (E_RNA) where: Base-Base interactions energy: -1154.434 where: short stacking energy: -478.562 Base-Backbone interact. energy: -0.990 local terms energy: -517.160435 where: bonds (distance) C4'-P energy: -101.665 bonds (distance) P-C4' energy: -79.918 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -73.306 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: -331.200 (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: 473 Temperature: 0.950000 Total energy: -1915.809594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.809594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.609594 (E_RNA) where: Base-Base interactions energy: -1107.786 where: short stacking energy: -452.416 Base-Backbone interact. energy: -0.087 local terms energy: -494.736442 where: bonds (distance) C4'-P energy: -87.347 bonds (distance) P-C4' energy: -87.658 flat angles C4'-P-C4' energy: -100.463 flat angles P-C4'-P energy: -70.347 tors. eta vs tors. theta energy: -148.921 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1902.632308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.632308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.632308 (E_RNA) where: Base-Base interactions energy: -1090.339 where: short stacking energy: -444.800 Base-Backbone interact. energy: -1.658 local terms energy: -486.635206 where: bonds (distance) C4'-P energy: -84.086 bonds (distance) P-C4' energy: -85.311 flat angles C4'-P-C4' energy: -97.408 flat angles P-C4'-P energy: -68.897 tors. eta vs tors. theta energy: -150.934 Dist. restrs. and SS energy: -324.000 (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: 473 Temperature: 1.050000 Total energy: -1833.500751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.500751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.700751 (E_RNA) where: Base-Base interactions energy: -1045.308 where: short stacking energy: -440.920 Base-Backbone interact. energy: 2.527 local terms energy: -482.919785 where: bonds (distance) C4'-P energy: -83.385 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -98.311 flat angles P-C4'-P energy: -69.898 tors. eta vs tors. theta energy: -141.998 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: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1794.583934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.583934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.783934 (E_RNA) where: Base-Base interactions energy: -1030.119 where: short stacking energy: -415.511 Base-Backbone interact. energy: 2.692 local terms energy: -459.356382 where: bonds (distance) C4'-P energy: -75.236 bonds (distance) P-C4' energy: -87.172 flat angles C4'-P-C4' energy: -99.203 flat angles P-C4'-P energy: -55.510 tors. eta vs tors. theta energy: -142.235 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1785.065732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.065732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.065732 (E_RNA) where: Base-Base interactions energy: -1024.851 where: short stacking energy: -413.398 Base-Backbone interact. energy: -0.117 local terms energy: -445.097788 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -94.446 flat angles P-C4'-P energy: -68.495 tors. eta vs tors. theta energy: -138.966 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1704.534955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.534955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.534955 (E_RNA) where: Base-Base interactions energy: -979.481 where: short stacking energy: -403.649 Base-Backbone interact. energy: 1.062 local terms energy: -429.116425 where: bonds (distance) C4'-P energy: -82.142 bonds (distance) P-C4' energy: -78.626 flat angles C4'-P-C4' energy: -87.359 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -125.044 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1663.077493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.077493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.277493 (E_RNA) where: Base-Base interactions energy: -944.580 where: short stacking energy: -381.529 Base-Backbone interact. energy: -1.706 local terms energy: -417.990589 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -78.625 flat angles C4'-P-C4' energy: -88.051 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -124.559 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1593.318779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.318779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.918779 (E_RNA) where: Base-Base interactions energy: -872.972 where: short stacking energy: -356.521 Base-Backbone interact. energy: 1.306 local terms energy: -401.253075 where: bonds (distance) C4'-P energy: -77.985 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -52.484 tors. eta vs tors. theta energy: -119.839 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1462.166570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.166570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.766570 (E_RNA) where: Base-Base interactions energy: -814.640 where: short stacking energy: -315.391 Base-Backbone interact. energy: -0.499 local terms energy: -353.627966 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -71.581 flat angles P-C4'-P energy: -49.228 tors. eta vs tors. theta energy: -100.848 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1989.050620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.050620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.850620 (E_RNA) where: Base-Base interactions energy: -1157.721 where: short stacking energy: -493.567 Base-Backbone interact. energy: -1.284 local terms energy: -507.846057 where: bonds (distance) C4'-P energy: -94.453 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -103.967 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -159.858 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1929.262871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.262871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.062871 (E_RNA) where: Base-Base interactions energy: -1112.072 where: short stacking energy: -473.501 Base-Backbone interact. energy: -0.432 local terms energy: -503.559287 where: bonds (distance) C4'-P energy: -84.965 bonds (distance) P-C4' energy: -86.617 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -164.802 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1902.519964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.519964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.519964 (E_RNA) where: Base-Base interactions energy: -1096.170 where: short stacking energy: -453.336 Base-Backbone interact. energy: -1.708 local terms energy: -489.641424 where: bonds (distance) C4'-P energy: -77.283 bonds (distance) P-C4' energy: -85.374 flat angles C4'-P-C4' energy: -109.253 flat angles P-C4'-P energy: -65.343 tors. eta vs tors. theta energy: -152.388 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1851.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.848067 (E_RNA) where: Base-Base interactions energy: -1051.837 where: short stacking energy: -456.859 Base-Backbone interact. energy: -1.347 local terms energy: -474.664287 where: bonds (distance) C4'-P energy: -79.269 bonds (distance) P-C4' energy: -91.802 flat angles C4'-P-C4' energy: -96.894 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -151.487 Dist. restrs. and SS energy: -324.000 (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: 474 Temperature: 1.100000 Total energy: -1850.430453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.430453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.630453 (E_RNA) where: Base-Base interactions energy: -1073.860 where: short stacking energy: -430.261 Base-Backbone interact. energy: 0.990 local terms energy: -469.759902 where: bonds (distance) C4'-P energy: -78.457 bonds (distance) P-C4' energy: -75.023 flat angles C4'-P-C4' energy: -99.326 flat angles P-C4'-P energy: -67.884 tors. eta vs tors. theta energy: -149.070 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1765.901873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.901873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.701873 (E_RNA) where: Base-Base interactions energy: -1014.168 where: short stacking energy: -396.681 Base-Backbone interact. energy: -0.538 local terms energy: -428.996034 where: bonds (distance) C4'-P energy: -71.070 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -96.068 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -137.197 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1665.504361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.504361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.104361 (E_RNA) where: Base-Base interactions energy: -958.203 where: short stacking energy: -366.030 Base-Backbone interact. energy: -1.913 local terms energy: -411.988684 where: bonds (distance) C4'-P energy: -73.749 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -94.259 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -115.959 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1679.762666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.762666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.762666 (E_RNA) where: Base-Base interactions energy: -980.933 where: short stacking energy: -387.506 Base-Backbone interact. energy: -0.227 local terms energy: -401.603043 where: bonds (distance) C4'-P energy: -69.381 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -87.715 flat angles P-C4'-P energy: -59.170 tors. eta vs tors. theta energy: -122.209 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1598.788350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.788350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.388350 (E_RNA) where: Base-Base interactions energy: -883.416 where: short stacking energy: -351.773 Base-Backbone interact. energy: -1.663 local terms energy: -393.309598 where: bonds (distance) C4'-P energy: -69.690 bonds (distance) P-C4' energy: -76.505 flat angles C4'-P-C4' energy: -86.170 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -113.724 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1524.957033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.957033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.757033 (E_RNA) where: Base-Base interactions energy: -858.726 where: short stacking energy: -346.810 Base-Backbone interact. energy: 2.087 local terms energy: -382.117989 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -70.334 flat angles C4'-P-C4' energy: -80.260 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -104.128 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1992.105866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.105866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.105866 (E_RNA) where: Base-Base interactions energy: -1136.899 where: short stacking energy: -479.882 Base-Backbone interact. energy: -2.235 local terms energy: -528.971817 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -88.336 flat angles C4'-P-C4' energy: -102.649 flat angles P-C4'-P energy: -82.058 tors. eta vs tors. theta energy: -157.498 Dist. restrs. and SS energy: -324.000 (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: 475 Temperature: 0.950000 Total energy: -1912.864678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.864678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.464678 (E_RNA) where: Base-Base interactions energy: -1080.323 where: short stacking energy: -470.271 Base-Backbone interact. energy: -1.023 local terms energy: -511.118164 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -92.725 flat angles C4'-P-C4' energy: -106.608 flat angles P-C4'-P energy: -66.238 tors. eta vs tors. theta energy: -158.964 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1905.952054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.952054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.752054 (E_RNA) where: Base-Base interactions energy: -1123.244 where: short stacking energy: -466.662 Base-Backbone interact. energy: -0.275 local terms energy: -469.232885 where: bonds (distance) C4'-P energy: -79.737 bonds (distance) P-C4' energy: -74.607 flat angles C4'-P-C4' energy: -104.973 flat angles P-C4'-P energy: -70.236 tors. eta vs tors. theta energy: -139.680 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1865.105888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.105888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.905888 (E_RNA) where: Base-Base interactions energy: -1093.451 where: short stacking energy: -442.622 Base-Backbone interact. energy: -1.415 local terms energy: -466.039834 where: bonds (distance) C4'-P energy: -75.507 bonds (distance) P-C4' energy: -80.378 flat angles C4'-P-C4' energy: -103.759 flat angles P-C4'-P energy: -63.561 tors. eta vs tors. theta energy: -142.835 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1841.363715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.363715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.963715 (E_RNA) where: Base-Base interactions energy: -1063.527 where: short stacking energy: -446.976 Base-Backbone interact. energy: -1.130 local terms energy: -465.306548 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -77.426 flat angles C4'-P-C4' energy: -102.079 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -156.097 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1737.312346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.312346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.912346 (E_RNA) where: Base-Base interactions energy: -1012.832 where: short stacking energy: -428.292 Base-Backbone interact. energy: -2.775 local terms energy: -419.305006 where: bonds (distance) C4'-P energy: -65.922 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -92.728 flat angles P-C4'-P energy: -58.143 tors. eta vs tors. theta energy: -138.157 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: 475 Temperature: 1.200000 Total energy: -1651.572183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.572183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.372183 (E_RNA) where: Base-Base interactions energy: -948.370 where: short stacking energy: -363.010 Base-Backbone interact. energy: -0.113 local terms energy: -398.889205 where: bonds (distance) C4'-P energy: -65.888 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -90.447 flat angles P-C4'-P energy: -60.373 tors. eta vs tors. theta energy: -114.302 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1637.458573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.458573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.658573 (E_RNA) where: Base-Base interactions energy: -916.541 where: short stacking energy: -372.022 Base-Backbone interact. energy: -2.224 local terms energy: -410.893340 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -84.604 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -131.767 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1598.646091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.646091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.046091 (E_RNA) where: Base-Base interactions energy: -915.988 where: short stacking energy: -354.396 Base-Backbone interact. energy: -1.930 local terms energy: -389.128852 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -66.749 flat angles C4'-P-C4' energy: -90.382 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -114.366 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1487.071761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.071761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.471761 (E_RNA) where: Base-Base interactions energy: -815.367 where: short stacking energy: -309.544 Base-Backbone interact. energy: 0.366 local terms energy: -380.470965 where: bonds (distance) C4'-P energy: -70.633 bonds (distance) P-C4' energy: -70.319 flat angles C4'-P-C4' energy: -86.178 flat angles P-C4'-P energy: -57.351 tors. eta vs tors. theta energy: -95.990 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2009.958591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.958591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.358591 (E_RNA) where: Base-Base interactions energy: -1147.363 where: short stacking energy: -495.910 Base-Backbone interact. energy: -0.564 local terms energy: -525.431533 where: bonds (distance) C4'-P energy: -86.427 bonds (distance) P-C4' energy: -95.704 flat angles C4'-P-C4' energy: -108.551 flat angles P-C4'-P energy: -63.147 tors. eta vs tors. theta energy: -171.604 Dist. restrs. and SS energy: -336.600 (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: 476 Temperature: 0.950000 Total energy: -1930.899960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.899960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.499960 (E_RNA) where: Base-Base interactions energy: -1094.260 where: short stacking energy: -451.707 Base-Backbone interact. energy: -0.245 local terms energy: -506.995370 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -88.888 flat angles C4'-P-C4' energy: -111.921 flat angles P-C4'-P energy: -62.272 tors. eta vs tors. theta energy: -161.667 Dist. restrs. and SS energy: -329.400 (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: 476 Temperature: 1.000000 Total energy: -1911.391790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.391790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.991790 (E_RNA) where: Base-Base interactions energy: -1103.411 where: short stacking energy: -461.697 Base-Backbone interact. energy: -1.780 local terms energy: -503.801422 where: bonds (distance) C4'-P energy: -95.317 bonds (distance) P-C4' energy: -88.091 flat angles C4'-P-C4' energy: -106.012 flat angles P-C4'-P energy: -65.174 tors. eta vs tors. theta energy: -149.207 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: 476 Temperature: 1.050000 Total energy: -1867.885491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.885491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.285491 (E_RNA) where: Base-Base interactions energy: -1071.665 where: short stacking energy: -459.802 Base-Backbone interact. energy: -1.118 local terms energy: -467.502496 where: bonds (distance) C4'-P energy: -72.504 bonds (distance) P-C4' energy: -78.414 flat angles C4'-P-C4' energy: -97.436 flat angles P-C4'-P energy: -67.880 tors. eta vs tors. theta energy: -151.269 Dist. restrs. and SS energy: -327.600 (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: 476 Temperature: 1.100000 Total energy: -1813.115685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.115685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.515685 (E_RNA) where: Base-Base interactions energy: -999.474 where: short stacking energy: -422.482 Base-Backbone interact. energy: 0.494 local terms energy: -486.535429 where: bonds (distance) C4'-P energy: -78.768 bonds (distance) P-C4' energy: -90.566 flat angles C4'-P-C4' energy: -102.985 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -157.067 Dist. restrs. and SS energy: -327.600 (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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1729.987155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.987155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.587155 (E_RNA) where: Base-Base interactions energy: -962.328 where: short stacking energy: -393.174 Base-Backbone interact. energy: -1.197 local terms energy: -437.062324 where: bonds (distance) C4'-P energy: -70.819 bonds (distance) P-C4' energy: -71.370 flat angles C4'-P-C4' energy: -88.477 flat angles P-C4'-P energy: -69.659 tors. eta vs tors. theta energy: -136.738 Dist. restrs. and SS energy: -329.400 (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: 476 Temperature: 1.200000 Total energy: -1656.536624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.536624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.336624 (E_RNA) where: Base-Base interactions energy: -940.127 where: short stacking energy: -382.374 Base-Backbone interact. energy: 7.344 local terms energy: -401.553956 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -83.813 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -119.781 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1656.599231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.599231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.199231 (E_RNA) where: Base-Base interactions energy: -920.156 where: short stacking energy: -361.482 Base-Backbone interact. energy: -1.934 local terms energy: -414.109302 where: bonds (distance) C4'-P energy: -78.029 bonds (distance) P-C4' energy: -73.739 flat angles C4'-P-C4' energy: -94.007 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -115.581 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1531.625006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.425006 (E_RNA) where: Base-Base interactions energy: -850.199 where: short stacking energy: -339.388 Base-Backbone interact. energy: -3.205 local terms energy: -383.021865 where: bonds (distance) C4'-P energy: -72.317 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -92.204 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -104.864 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1551.560856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.560856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.160856 (E_RNA) where: Base-Base interactions energy: -869.008 where: short stacking energy: -347.414 Base-Backbone interact. energy: 0.474 local terms energy: -389.627003 where: bonds (distance) C4'-P energy: -72.152 bonds (distance) P-C4' energy: -52.410 flat angles C4'-P-C4' energy: -86.185 flat angles P-C4'-P energy: -67.145 tors. eta vs tors. theta energy: -111.735 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1987.462875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.462875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.462875 (E_RNA) where: Base-Base interactions energy: -1136.680 where: short stacking energy: -498.769 Base-Backbone interact. energy: -1.303 local terms energy: -525.479311 where: bonds (distance) C4'-P energy: -81.599 bonds (distance) P-C4' energy: -93.449 flat angles C4'-P-C4' energy: -100.034 flat angles P-C4'-P energy: -87.614 tors. eta vs tors. theta energy: -162.783 Dist. restrs. and SS energy: -324.000 (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: 477 Temperature: 0.950000 Total energy: -1935.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.506218 (E_RNA) where: Base-Base interactions energy: -1110.623 where: short stacking energy: -455.241 Base-Backbone interact. energy: -0.801 local terms energy: -505.081812 where: bonds (distance) C4'-P energy: -92.470 bonds (distance) P-C4' energy: -84.400 flat angles C4'-P-C4' energy: -93.527 flat angles P-C4'-P energy: -79.044 tors. eta vs tors. theta energy: -155.641 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1891.526532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.526532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.726532 (E_RNA) where: Base-Base interactions energy: -1112.894 where: short stacking energy: -458.701 Base-Backbone interact. energy: -1.734 local terms energy: -460.098684 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -89.139 flat angles C4'-P-C4' energy: -91.478 flat angles P-C4'-P energy: -72.397 tors. eta vs tors. theta energy: -149.780 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1870.700694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.300694 (E_RNA) where: Base-Base interactions energy: -1048.092 where: short stacking energy: -423.369 Base-Backbone interact. energy: 2.954 local terms energy: -487.162269 where: bonds (distance) C4'-P energy: -81.758 bonds (distance) P-C4' energy: -85.294 flat angles C4'-P-C4' energy: -100.177 flat angles P-C4'-P energy: -74.990 tors. eta vs tors. theta energy: -144.944 Dist. restrs. and SS energy: -338.400 (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: 477 Temperature: 1.100000 Total energy: -1834.108360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.108360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.108360 (E_RNA) where: Base-Base interactions energy: -1048.334 where: short stacking energy: -443.809 Base-Backbone interact. energy: -0.597 local terms energy: -461.177372 where: bonds (distance) C4'-P energy: -81.521 bonds (distance) P-C4' energy: -76.091 flat angles C4'-P-C4' energy: -100.024 flat angles P-C4'-P energy: -54.623 tors. eta vs tors. theta energy: -148.919 Dist. restrs. and SS energy: -324.000 (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: 477 Temperature: 1.150000 Total energy: -1696.021207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.021207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.021207 (E_RNA) where: Base-Base interactions energy: -956.079 where: short stacking energy: -379.910 Base-Backbone interact. energy: -1.223 local terms energy: -414.719820 where: bonds (distance) C4'-P energy: -72.108 bonds (distance) P-C4' energy: -77.421 flat angles C4'-P-C4' energy: -78.471 flat angles P-C4'-P energy: -53.812 tors. eta vs tors. theta energy: -132.908 Dist. restrs. and SS energy: -324.000 (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: 477 Temperature: 1.200000 Total energy: -1653.060350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.060350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.860350 (E_RNA) where: Base-Base interactions energy: -903.784 where: short stacking energy: -354.400 Base-Backbone interact. energy: 5.567 local terms energy: -423.643476 where: bonds (distance) C4'-P energy: -77.812 bonds (distance) P-C4' energy: -81.368 flat angles C4'-P-C4' energy: -89.116 flat angles P-C4'-P energy: -60.186 tors. eta vs tors. theta energy: -115.161 Dist. restrs. and SS energy: -331.200 (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: 477 Temperature: 1.250000 Total energy: -1576.729681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.729681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.529681 (E_RNA) where: Base-Base interactions energy: -874.963 where: short stacking energy: -356.837 Base-Backbone interact. energy: 0.469 local terms energy: -407.035601 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -68.149 flat angles C4'-P-C4' energy: -92.711 flat angles P-C4'-P energy: -54.528 tors. eta vs tors. theta energy: -120.678 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: 477 Temperature: 1.300000 Total energy: -1628.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.369278 (E_RNA) where: Base-Base interactions energy: -935.279 where: short stacking energy: -376.036 Base-Backbone interact. energy: -1.966 local terms energy: -398.124263 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -75.005 flat angles C4'-P-C4' energy: -89.922 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -122.739 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1529.697972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.697972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.897972 (E_RNA) where: Base-Base interactions energy: -851.558 where: short stacking energy: -345.059 Base-Backbone interact. energy: -0.838 local terms energy: -387.501609 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -87.009 flat angles C4'-P-C4' energy: -88.890 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -108.542 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2012.656382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.656382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.256382 (E_RNA) where: Base-Base interactions energy: -1167.598 where: short stacking energy: -507.143 Base-Backbone interact. energy: -0.442 local terms energy: -524.215758 where: bonds (distance) C4'-P energy: -93.265 bonds (distance) P-C4' energy: -88.824 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -72.930 tors. eta vs tors. theta energy: -167.398 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1932.131535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.131535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.331535 (E_RNA) where: Base-Base interactions energy: -1106.042 where: short stacking energy: -455.997 Base-Backbone interact. energy: -0.893 local terms energy: -508.396591 where: bonds (distance) C4'-P energy: -98.015 bonds (distance) P-C4' energy: -78.582 flat angles C4'-P-C4' energy: -103.497 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -161.403 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1910.803609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.403609 (E_RNA) where: Base-Base interactions energy: -1115.956 where: short stacking energy: -462.377 Base-Backbone interact. energy: -1.887 local terms energy: -472.560616 where: bonds (distance) C4'-P energy: -80.615 bonds (distance) P-C4' energy: -77.052 flat angles C4'-P-C4' energy: -103.228 flat angles P-C4'-P energy: -60.649 tors. eta vs tors. theta energy: -151.016 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1859.527381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.527381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.127381 (E_RNA) where: Base-Base interactions energy: -1071.716 where: short stacking energy: -450.833 Base-Backbone interact. energy: 4.509 local terms energy: -480.920731 where: bonds (distance) C4'-P energy: -79.376 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -99.588 flat angles P-C4'-P energy: -63.663 tors. eta vs tors. theta energy: -148.437 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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1857.442910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.442910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.242910 (E_RNA) where: Base-Base interactions energy: -1074.025 where: short stacking energy: -451.048 Base-Backbone interact. energy: 0.873 local terms energy: -471.091255 where: bonds (distance) C4'-P energy: -85.719 bonds (distance) P-C4' energy: -69.602 flat angles C4'-P-C4' energy: -102.080 flat angles P-C4'-P energy: -61.896 tors. eta vs tors. theta energy: -151.795 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: 478 Temperature: 1.150000 Total energy: -1678.679120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.679120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.279120 (E_RNA) where: Base-Base interactions energy: -939.819 where: short stacking energy: -387.068 Base-Backbone interact. energy: -1.848 local terms energy: -434.612839 where: bonds (distance) C4'-P energy: -81.043 bonds (distance) P-C4' energy: -78.070 flat angles C4'-P-C4' energy: -91.689 flat angles P-C4'-P energy: -57.137 tors. eta vs tors. theta energy: -126.673 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: 478 Temperature: 1.200000 Total energy: -1637.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.852785 (E_RNA) where: Base-Base interactions energy: -900.778 where: short stacking energy: -371.025 Base-Backbone interact. energy: -0.974 local terms energy: -412.100268 where: bonds (distance) C4'-P energy: -73.982 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -93.766 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -122.298 Dist. restrs. and SS energy: -324.000 (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: 478 Temperature: 1.250000 Total energy: -1562.593241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.593241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.393241 (E_RNA) where: Base-Base interactions energy: -876.165 where: short stacking energy: -359.245 Base-Backbone interact. energy: 1.854 local terms energy: -402.082719 where: bonds (distance) C4'-P energy: -70.428 bonds (distance) P-C4' energy: -82.962 flat angles C4'-P-C4' energy: -91.070 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -108.847 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: 478 Temperature: 1.300000 Total energy: -1622.002564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.002564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.202564 (E_RNA) where: Base-Base interactions energy: -921.941 where: short stacking energy: -358.243 Base-Backbone interact. energy: 0.448 local terms energy: -401.708903 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -90.902 flat angles P-C4'-P energy: -55.143 tors. eta vs tors. theta energy: -124.729 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1488.290269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.290269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.090269 (E_RNA) where: Base-Base interactions energy: -854.321 where: short stacking energy: -324.374 Base-Backbone interact. energy: -0.793 local terms energy: -337.975877 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -73.934 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -96.839 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2007.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.842596 (E_RNA) where: Base-Base interactions energy: -1172.741 where: short stacking energy: -494.632 Base-Backbone interact. energy: 0.028 local terms energy: -518.129828 where: bonds (distance) C4'-P energy: -85.447 bonds (distance) P-C4' energy: -89.586 flat angles C4'-P-C4' energy: -104.203 flat angles P-C4'-P energy: -72.391 tors. eta vs tors. theta energy: -166.503 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: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1905.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.052479 (E_RNA) where: Base-Base interactions energy: -1101.804 where: short stacking energy: -459.462 Base-Backbone interact. energy: -2.494 local terms energy: -476.753589 where: bonds (distance) C4'-P energy: -69.140 bonds (distance) P-C4' energy: -89.943 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -148.528 Dist. restrs. and SS energy: -324.000 (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: 479 Temperature: 1.000000 Total energy: -1889.473343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.473343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.473343 (E_RNA) where: Base-Base interactions energy: -1087.021 where: short stacking energy: -452.800 Base-Backbone interact. energy: 0.748 local terms energy: -488.201143 where: bonds (distance) C4'-P energy: -93.343 bonds (distance) P-C4' energy: -77.443 flat angles C4'-P-C4' energy: -98.433 flat angles P-C4'-P energy: -67.070 tors. eta vs tors. theta energy: -151.912 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: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1873.294839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.294839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.694839 (E_RNA) where: Base-Base interactions energy: -1078.450 where: short stacking energy: -455.644 Base-Backbone interact. energy: 0.020 local terms energy: -476.265140 where: bonds (distance) C4'-P energy: -92.123 bonds (distance) P-C4' energy: -80.312 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -59.286 tors. eta vs tors. theta energy: -145.598 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1871.328398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.328398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.328398 (E_RNA) where: Base-Base interactions energy: -1066.748 where: short stacking energy: -450.586 Base-Backbone interact. energy: -1.438 local terms energy: -479.142622 where: bonds (distance) C4'-P energy: -78.772 bonds (distance) P-C4' energy: -76.834 flat angles C4'-P-C4' energy: -104.254 flat angles P-C4'-P energy: -65.003 tors. eta vs tors. theta energy: -154.280 Dist. restrs. and SS energy: -324.000 (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: 479 Temperature: 1.150000 Total energy: -1668.567196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.567196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.967196 (E_RNA) where: Base-Base interactions energy: -945.467 where: short stacking energy: -360.600 Base-Backbone interact. energy: 10.770 local terms energy: -415.270052 where: bonds (distance) C4'-P energy: -74.680 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -90.667 flat angles P-C4'-P energy: -58.229 tors. eta vs tors. theta energy: -118.460 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1632.315328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.315328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.715328 (E_RNA) where: Base-Base interactions energy: -895.681 where: short stacking energy: -353.975 Base-Backbone interact. energy: 1.346 local terms energy: -410.379802 where: bonds (distance) C4'-P energy: -67.719 bonds (distance) P-C4' energy: -82.020 flat angles C4'-P-C4' energy: -88.290 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: -327.600 (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: 479 Temperature: 1.250000 Total energy: -1649.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.025836 (E_RNA) where: Base-Base interactions energy: -906.870 where: short stacking energy: -370.292 Base-Backbone interact. energy: -0.837 local terms energy: -435.319060 where: bonds (distance) C4'-P energy: -63.464 bonds (distance) P-C4' energy: -85.015 flat angles C4'-P-C4' energy: -99.943 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -127.470 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1536.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.661010 (E_RNA) where: Base-Base interactions energy: -863.823 where: short stacking energy: -332.202 Base-Backbone interact. energy: -0.280 local terms energy: -380.557978 where: bonds (distance) C4'-P energy: -70.332 bonds (distance) P-C4' energy: -69.537 flat angles C4'-P-C4' energy: -82.844 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -101.149 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1502.177001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.177001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.777001 (E_RNA) where: Base-Base interactions energy: -828.235 where: short stacking energy: -297.485 Base-Backbone interact. energy: -0.635 local terms energy: -388.906896 where: bonds (distance) C4'-P energy: -81.240 bonds (distance) P-C4' energy: -86.593 flat angles C4'-P-C4' energy: -80.057 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -95.684 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2003.926312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.926312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.526312 (E_RNA) where: Base-Base interactions energy: -1158.992 where: short stacking energy: -485.082 Base-Backbone interact. energy: -0.850 local terms energy: -514.683859 where: bonds (distance) C4'-P energy: -86.598 bonds (distance) P-C4' energy: -93.796 flat angles C4'-P-C4' energy: -99.402 flat angles P-C4'-P energy: -69.050 tors. eta vs tors. theta energy: -165.837 Dist. restrs. and SS energy: -329.400 (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: 480 Temperature: 0.950000 Total energy: -1948.715797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.715797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.915797 (E_RNA) where: Base-Base interactions energy: -1127.404 where: short stacking energy: -469.411 Base-Backbone interact. energy: -0.758 local terms energy: -503.754349 where: bonds (distance) C4'-P energy: -76.651 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -106.803 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -152.017 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1927.338898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.338898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.738898 (E_RNA) where: Base-Base interactions energy: -1105.674 where: short stacking energy: -452.699 Base-Backbone interact. energy: -0.834 local terms energy: -502.231327 where: bonds (distance) C4'-P energy: -88.895 bonds (distance) P-C4' energy: -91.173 flat angles C4'-P-C4' energy: -101.211 flat angles P-C4'-P energy: -66.188 tors. eta vs tors. theta energy: -154.765 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1856.723449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.723449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.323449 (E_RNA) where: Base-Base interactions energy: -1065.199 where: short stacking energy: -437.813 Base-Backbone interact. energy: -3.541 local terms energy: -467.582880 where: bonds (distance) C4'-P energy: -69.215 bonds (distance) P-C4' energy: -85.385 flat angles C4'-P-C4' energy: -99.644 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -144.921 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1821.525590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.525590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.125590 (E_RNA) where: Base-Base interactions energy: -1037.414 where: short stacking energy: -421.516 Base-Backbone interact. energy: 0.259 local terms energy: -454.970735 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -76.242 flat angles C4'-P-C4' energy: -94.353 flat angles P-C4'-P energy: -50.437 tors. eta vs tors. theta energy: -151.340 Dist. restrs. and SS energy: -329.400 (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: 480 Temperature: 1.150000 Total energy: -1689.286623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.286623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.286623 (E_RNA) where: Base-Base interactions energy: -963.894 where: short stacking energy: -394.695 Base-Backbone interact. energy: -0.603 local terms energy: -418.790048 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -85.018 flat angles C4'-P-C4' energy: -89.202 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -129.871 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1638.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.544859 (E_RNA) where: Base-Base interactions energy: -915.768 where: short stacking energy: -371.803 Base-Backbone interact. energy: -1.649 local terms energy: -408.127014 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -81.949 flat angles C4'-P-C4' energy: -82.859 flat angles P-C4'-P energy: -57.517 tors. eta vs tors. theta energy: -122.463 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: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1662.648159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.648159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.248159 (E_RNA) where: Base-Base interactions energy: -948.180 where: short stacking energy: -392.801 Base-Backbone interact. energy: -2.106 local terms energy: -400.962543 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -72.627 flat angles C4'-P-C4' energy: -86.577 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -130.149 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1552.073457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.073457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.473457 (E_RNA) where: Base-Base interactions energy: -867.213 where: short stacking energy: -345.654 Base-Backbone interact. energy: 0.750 local terms energy: -385.010475 where: bonds (distance) C4'-P energy: -79.678 bonds (distance) P-C4' energy: -76.224 flat angles C4'-P-C4' energy: -77.733 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -104.742 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: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1509.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.141017 (E_RNA) where: Base-Base interactions energy: -843.022 where: short stacking energy: -335.651 Base-Backbone interact. energy: -0.119 local terms energy: -359.000360 where: bonds (distance) C4'-P energy: -61.998 bonds (distance) P-C4' energy: -76.444 flat angles C4'-P-C4' energy: -80.345 flat angles P-C4'-P energy: -44.330 tors. eta vs tors. theta energy: -95.884 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1985.399055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.399055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.399055 (E_RNA) where: Base-Base interactions energy: -1155.716 where: short stacking energy: -472.803 Base-Backbone interact. energy: -2.841 local terms energy: -502.842595 where: bonds (distance) C4'-P energy: -77.735 bonds (distance) P-C4' energy: -90.905 flat angles C4'-P-C4' energy: -100.428 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -162.449 Dist. restrs. and SS energy: -324.000 (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: 481 Temperature: 0.950000 Total energy: -1939.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.964286 (E_RNA) where: Base-Base interactions energy: -1128.011 where: short stacking energy: -465.497 Base-Backbone interact. energy: -2.908 local terms energy: -490.045892 where: bonds (distance) C4'-P energy: -81.236 bonds (distance) P-C4' energy: -89.036 flat angles C4'-P-C4' energy: -102.880 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -150.768 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1904.219535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.219535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.619535 (E_RNA) where: Base-Base interactions energy: -1094.516 where: short stacking energy: -454.807 Base-Backbone interact. energy: 0.625 local terms energy: -491.728729 where: bonds (distance) C4'-P energy: -87.511 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -97.775 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -155.334 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1860.168299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.168299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.368299 (E_RNA) where: Base-Base interactions energy: -1079.494 where: short stacking energy: -453.567 Base-Backbone interact. energy: -2.724 local terms energy: -461.150485 where: bonds (distance) C4'-P energy: -72.847 bonds (distance) P-C4' energy: -65.714 flat angles C4'-P-C4' energy: -107.003 flat angles P-C4'-P energy: -69.992 tors. eta vs tors. theta energy: -145.594 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1841.728839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.728839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.928839 (E_RNA) where: Base-Base interactions energy: -1051.999 where: short stacking energy: -446.244 Base-Backbone interact. energy: -0.828 local terms energy: -454.101506 where: bonds (distance) C4'-P energy: -78.898 bonds (distance) P-C4' energy: -69.515 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -67.542 tors. eta vs tors. theta energy: -151.205 Dist. restrs. and SS energy: -334.800 (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: 481 Temperature: 1.150000 Total energy: -1739.551176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.551176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.151176 (E_RNA) where: Base-Base interactions energy: -986.605 where: short stacking energy: -399.732 Base-Backbone interact. energy: -0.733 local terms energy: -422.813212 where: bonds (distance) C4'-P energy: -71.469 bonds (distance) P-C4' energy: -82.237 flat angles C4'-P-C4' energy: -84.401 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -130.929 Dist. restrs. and SS energy: -329.400 (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: 481 Temperature: 1.200000 Total energy: -1654.551379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.551379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.151379 (E_RNA) where: Base-Base interactions energy: -911.923 where: short stacking energy: -373.378 Base-Backbone interact. energy: 2.283 local terms energy: -424.511391 where: bonds (distance) C4'-P energy: -83.546 bonds (distance) P-C4' energy: -82.540 flat angles C4'-P-C4' energy: -87.046 flat angles P-C4'-P energy: -54.326 tors. eta vs tors. theta energy: -117.053 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1662.237609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.237609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.837609 (E_RNA) where: Base-Base interactions energy: -928.962 where: short stacking energy: -387.741 Base-Backbone interact. energy: 1.648 local terms energy: -432.523203 where: bonds (distance) C4'-P energy: -67.059 bonds (distance) P-C4' energy: -80.883 flat angles C4'-P-C4' energy: -90.602 flat angles P-C4'-P energy: -62.905 tors. eta vs tors. theta energy: -131.073 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1573.510325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.510325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.710325 (E_RNA) where: Base-Base interactions energy: -882.412 where: short stacking energy: -324.196 Base-Backbone interact. energy: -1.258 local terms energy: -382.040452 where: bonds (distance) C4'-P energy: -67.195 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -78.519 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -108.593 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1483.559106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.559106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.759106 (E_RNA) where: Base-Base interactions energy: -843.726 where: short stacking energy: -309.254 Base-Backbone interact. energy: -2.016 local terms energy: -348.017268 where: bonds (distance) C4'-P energy: -74.374 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -70.149 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -82.070 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1997.724619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.724619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.124619 (E_RNA) where: Base-Base interactions energy: -1153.613 where: short stacking energy: -491.127 Base-Backbone interact. energy: 4.445 local terms energy: -520.956685 where: bonds (distance) C4'-P energy: -87.289 bonds (distance) P-C4' energy: -88.314 flat angles C4'-P-C4' energy: -113.945 flat angles P-C4'-P energy: -66.914 tors. eta vs tors. theta energy: -164.495 Dist. restrs. and SS energy: -327.600 (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: 482 Temperature: 0.950000 Total energy: -1927.811750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.811750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.811750 (E_RNA) where: Base-Base interactions energy: -1136.920 where: short stacking energy: -447.637 Base-Backbone interact. energy: -0.030 local terms energy: -475.861511 where: bonds (distance) C4'-P energy: -80.838 bonds (distance) P-C4' energy: -88.155 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -71.533 tors. eta vs tors. theta energy: -138.555 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: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1899.801875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.801875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.601875 (E_RNA) where: Base-Base interactions energy: -1088.931 where: short stacking energy: -468.321 Base-Backbone interact. energy: 0.023 local terms energy: -497.694769 where: bonds (distance) C4'-P energy: -80.587 bonds (distance) P-C4' energy: -88.898 flat angles C4'-P-C4' energy: -104.405 flat angles P-C4'-P energy: -70.002 tors. eta vs tors. theta energy: -153.802 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: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1866.624140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.224140 (E_RNA) where: Base-Base interactions energy: -1071.980 where: short stacking energy: -436.294 Base-Backbone interact. energy: -0.296 local terms energy: -473.948550 where: bonds (distance) C4'-P energy: -79.103 bonds (distance) P-C4' energy: -82.635 flat angles C4'-P-C4' energy: -95.935 flat angles P-C4'-P energy: -65.911 tors. eta vs tors. theta energy: -150.364 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1838.332154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.332154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.332154 (E_RNA) where: Base-Base interactions energy: -1054.197 where: short stacking energy: -422.750 Base-Backbone interact. energy: -0.924 local terms energy: -468.210964 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -86.779 flat angles C4'-P-C4' energy: -92.478 flat angles P-C4'-P energy: -68.433 tors. eta vs tors. theta energy: -150.194 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1722.506468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.506468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.706468 (E_RNA) where: Base-Base interactions energy: -980.708 where: short stacking energy: -396.325 Base-Backbone interact. energy: 3.292 local terms energy: -446.289698 where: bonds (distance) C4'-P energy: -82.928 bonds (distance) P-C4' energy: -79.560 flat angles C4'-P-C4' energy: -92.727 flat angles P-C4'-P energy: -56.153 tors. eta vs tors. theta energy: -134.922 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1706.220985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.220985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.020985 (E_RNA) where: Base-Base interactions energy: -957.501 where: short stacking energy: -392.716 Base-Backbone interact. energy: 2.052 local terms energy: -446.572005 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -84.134 flat angles C4'-P-C4' energy: -97.092 flat angles P-C4'-P energy: -58.339 tors. eta vs tors. theta energy: -128.374 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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1623.153074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.153074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.153074 (E_RNA) where: Base-Base interactions energy: -910.931 where: short stacking energy: -364.221 Base-Backbone interact. energy: -1.169 local terms energy: -405.053600 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -89.869 flat angles C4'-P-C4' energy: -92.445 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -120.442 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1542.500130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.300130 (E_RNA) where: Base-Base interactions energy: -882.250 where: short stacking energy: -339.276 Base-Backbone interact. energy: -2.450 local terms energy: -362.599322 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -66.959 flat angles C4'-P-C4' energy: -84.835 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -95.703 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1478.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.351044 (E_RNA) where: Base-Base interactions energy: -799.623 where: short stacking energy: -314.910 Base-Backbone interact. energy: -1.468 local terms energy: -373.260376 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -92.457 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -101.421 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: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2003.667281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.667281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.467281 (E_RNA) where: Base-Base interactions energy: -1160.977 where: short stacking energy: -498.042 Base-Backbone interact. energy: -0.856 local terms energy: -519.633757 where: bonds (distance) C4'-P energy: -86.820 bonds (distance) P-C4' energy: -90.861 flat angles C4'-P-C4' energy: -106.801 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -162.978 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1924.457497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.457497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.257497 (E_RNA) where: Base-Base interactions energy: -1137.878 where: short stacking energy: -459.711 Base-Backbone interact. energy: -2.917 local terms energy: -479.462460 where: bonds (distance) C4'-P energy: -83.006 bonds (distance) P-C4' energy: -80.278 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -66.979 tors. eta vs tors. theta energy: -150.182 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: 483 Temperature: 1.000000 Total energy: -1905.715560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.715560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.915560 (E_RNA) where: Base-Base interactions energy: -1078.406 where: short stacking energy: -455.427 Base-Backbone interact. energy: -1.492 local terms energy: -491.017413 where: bonds (distance) C4'-P energy: -86.042 bonds (distance) P-C4' energy: -82.936 flat angles C4'-P-C4' energy: -104.707 flat angles P-C4'-P energy: -66.060 tors. eta vs tors. theta energy: -151.273 Dist. restrs. and SS energy: -334.800 (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: 483 Temperature: 1.050000 Total energy: -1864.785528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.785528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.985528 (E_RNA) where: Base-Base interactions energy: -1082.317 where: short stacking energy: -451.704 Base-Backbone interact. energy: -0.446 local terms energy: -474.223446 where: bonds (distance) C4'-P energy: -86.806 bonds (distance) P-C4' energy: -75.998 flat angles C4'-P-C4' energy: -96.135 flat angles P-C4'-P energy: -58.107 tors. eta vs tors. theta energy: -157.177 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1839.280096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.280096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.880096 (E_RNA) where: Base-Base interactions energy: -1048.912 where: short stacking energy: -442.736 Base-Backbone interact. energy: -2.688 local terms energy: -476.279937 where: bonds (distance) C4'-P energy: -91.003 bonds (distance) P-C4' energy: -79.930 flat angles C4'-P-C4' energy: -102.276 flat angles P-C4'-P energy: -54.470 tors. eta vs tors. theta energy: -148.601 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: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1735.470864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.470864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.870864 (E_RNA) where: Base-Base interactions energy: -997.376 where: short stacking energy: -415.870 Base-Backbone interact. energy: 0.929 local terms energy: -429.423683 where: bonds (distance) C4'-P energy: -73.481 bonds (distance) P-C4' energy: -75.533 flat angles C4'-P-C4' energy: -89.600 flat angles P-C4'-P energy: -56.507 tors. eta vs tors. theta energy: -134.302 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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1673.147541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.147541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.347541 (E_RNA) where: Base-Base interactions energy: -918.250 where: short stacking energy: -377.777 Base-Backbone interact. energy: -1.104 local terms energy: -436.993575 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -83.914 flat angles C4'-P-C4' energy: -100.750 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -133.396 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1617.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.196497 (E_RNA) where: Base-Base interactions energy: -879.100 where: short stacking energy: -361.193 Base-Backbone interact. energy: -2.156 local terms energy: -410.940559 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -87.822 flat angles P-C4'-P energy: -57.938 tors. eta vs tors. theta energy: -117.394 Dist. restrs. and SS energy: -325.800 (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: 483 Temperature: 1.300000 Total energy: -1539.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.666147 (E_RNA) where: Base-Base interactions energy: -869.872 where: short stacking energy: -347.146 Base-Backbone interact. energy: 1.245 local terms energy: -367.038404 where: bonds (distance) C4'-P energy: -68.214 bonds (distance) P-C4' energy: -61.562 flat angles C4'-P-C4' energy: -74.983 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -103.822 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1491.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.306539 (E_RNA) where: Base-Base interactions energy: -835.143 where: short stacking energy: -307.444 Base-Backbone interact. energy: -1.044 local terms energy: -362.119102 where: bonds (distance) C4'-P energy: -83.321 bonds (distance) P-C4' energy: -53.019 flat angles C4'-P-C4' energy: -88.631 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -86.975 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1963.541994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.541994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.341994 (E_RNA) where: Base-Base interactions energy: -1141.875 where: short stacking energy: -476.129 Base-Backbone interact. energy: 0.700 local terms energy: -509.167335 where: bonds (distance) C4'-P energy: -87.101 bonds (distance) P-C4' energy: -85.404 flat angles C4'-P-C4' energy: -101.710 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -154.553 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1963.136446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.136446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.336446 (E_RNA) where: Base-Base interactions energy: -1152.271 where: short stacking energy: -474.722 Base-Backbone interact. energy: -1.157 local terms energy: -501.908732 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -76.820 flat angles C4'-P-C4' energy: -107.289 flat angles P-C4'-P energy: -68.461 tors. eta vs tors. theta energy: -168.284 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: 484 Temperature: 1.000000 Total energy: -1895.345445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.345445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.745445 (E_RNA) where: Base-Base interactions energy: -1080.954 where: short stacking energy: -467.986 Base-Backbone interact. energy: 1.973 local terms energy: -488.764308 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -80.088 flat angles C4'-P-C4' energy: -102.914 flat angles P-C4'-P energy: -65.654 tors. eta vs tors. theta energy: -158.464 Dist. restrs. and SS energy: -327.600 (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: 484 Temperature: 1.050000 Total energy: -1866.986338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.986338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.986338 (E_RNA) where: Base-Base interactions energy: -1075.156 where: short stacking energy: -432.271 Base-Backbone interact. energy: 6.025 local terms energy: -473.856013 where: bonds (distance) C4'-P energy: -84.126 bonds (distance) P-C4' energy: -83.620 flat angles C4'-P-C4' energy: -92.852 flat angles P-C4'-P energy: -67.639 tors. eta vs tors. theta energy: -145.618 Dist. restrs. and SS energy: -324.000 (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: 484 Temperature: 1.100000 Total energy: -1808.044872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.044872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.444872 (E_RNA) where: Base-Base interactions energy: -1030.022 where: short stacking energy: -419.865 Base-Backbone interact. energy: -4.477 local terms energy: -472.946504 where: bonds (distance) C4'-P energy: -86.428 bonds (distance) P-C4' energy: -85.450 flat angles C4'-P-C4' energy: -98.212 flat angles P-C4'-P energy: -53.427 tors. eta vs tors. theta energy: -149.429 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: 484 Temperature: 1.150000 Total energy: -1748.518201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.518201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.718201 (E_RNA) where: Base-Base interactions energy: -1012.253 where: short stacking energy: -400.115 Base-Backbone interact. energy: 0.309 local terms energy: -419.773768 where: bonds (distance) C4'-P energy: -66.888 bonds (distance) P-C4' energy: -73.660 flat angles C4'-P-C4' energy: -90.094 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -137.210 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: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1684.847895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.847895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.847895 (E_RNA) where: Base-Base interactions energy: -963.522 where: short stacking energy: -400.042 Base-Backbone interact. energy: 3.797 local terms energy: -410.123121 where: bonds (distance) C4'-P energy: -74.558 bonds (distance) P-C4' energy: -78.421 flat angles C4'-P-C4' energy: -89.745 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -119.366 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1615.315000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.315000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.915000 (E_RNA) where: Base-Base interactions energy: -903.786 where: short stacking energy: -356.857 Base-Backbone interact. energy: -1.911 local terms energy: -380.218139 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -68.541 flat angles C4'-P-C4' energy: -82.961 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -116.984 Dist. restrs. and SS energy: -329.400 (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: 484 Temperature: 1.300000 Total energy: -1528.023377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.023377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.023377 (E_RNA) where: Base-Base interactions energy: -848.936 where: short stacking energy: -362.537 Base-Backbone interact. energy: 1.285 local terms energy: -392.372263 where: bonds (distance) C4'-P energy: -68.646 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -57.165 tors. eta vs tors. theta energy: -112.131 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1416.698827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.698827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.498827 (E_RNA) where: Base-Base interactions energy: -793.972 where: short stacking energy: -308.803 Base-Backbone interact. energy: -0.220 local terms energy: -354.307088 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -83.468 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -83.229 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: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1972.703185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.703185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.103185 (E_RNA) where: Base-Base interactions energy: -1142.139 where: short stacking energy: -470.245 Base-Backbone interact. energy: -0.680 local terms energy: -502.283932 where: bonds (distance) C4'-P energy: -81.101 bonds (distance) P-C4' energy: -88.142 flat angles C4'-P-C4' energy: -107.818 flat angles P-C4'-P energy: -76.368 tors. eta vs tors. theta energy: -148.855 Dist. restrs. and SS energy: -327.600 (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: 485 Temperature: 0.950000 Total energy: -1982.007979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.007979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.607979 (E_RNA) where: Base-Base interactions energy: -1141.652 where: short stacking energy: -471.406 Base-Backbone interact. energy: -1.762 local terms energy: -509.194814 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -101.292 flat angles P-C4'-P energy: -71.395 tors. eta vs tors. theta energy: -164.604 Dist. restrs. and SS energy: -329.400 (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: 485 Temperature: 1.000000 Total energy: -1900.085564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.085564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.085564 (E_RNA) where: Base-Base interactions energy: -1075.445 where: short stacking energy: -462.725 Base-Backbone interact. energy: -0.140 local terms energy: -500.501111 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -91.180 flat angles C4'-P-C4' energy: -103.515 flat angles P-C4'-P energy: -70.806 tors. eta vs tors. theta energy: -149.004 Dist. restrs. and SS energy: -324.000 (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: 485 Temperature: 1.050000 Total energy: -1864.971165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.971165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.571165 (E_RNA) where: Base-Base interactions energy: -1082.340 where: short stacking energy: -455.224 Base-Backbone interact. energy: 4.201 local terms energy: -466.432270 where: bonds (distance) C4'-P energy: -65.033 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -97.813 flat angles P-C4'-P energy: -76.863 tors. eta vs tors. theta energy: -147.908 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1824.048315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.048315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.048315 (E_RNA) where: Base-Base interactions energy: -1035.976 where: short stacking energy: -408.832 Base-Backbone interact. energy: -1.328 local terms energy: -471.744567 where: bonds (distance) C4'-P energy: -85.361 bonds (distance) P-C4' energy: -88.776 flat angles C4'-P-C4' energy: -99.105 flat angles P-C4'-P energy: -57.308 tors. eta vs tors. theta energy: -141.195 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1730.692567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.692567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.092567 (E_RNA) where: Base-Base interactions energy: -977.496 where: short stacking energy: -388.095 Base-Backbone interact. energy: -2.768 local terms energy: -449.828536 where: bonds (distance) C4'-P energy: -78.560 bonds (distance) P-C4' energy: -75.555 flat angles C4'-P-C4' energy: -101.657 flat angles P-C4'-P energy: -58.082 tors. eta vs tors. theta energy: -135.975 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: 485 Temperature: 1.200000 Total energy: -1716.708482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.708482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.308482 (E_RNA) where: Base-Base interactions energy: -963.520 where: short stacking energy: -404.343 Base-Backbone interact. energy: -0.977 local terms energy: -440.811351 where: bonds (distance) C4'-P energy: -73.879 bonds (distance) P-C4' energy: -77.758 flat angles C4'-P-C4' energy: -94.904 flat angles P-C4'-P energy: -52.381 tors. eta vs tors. theta energy: -141.890 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1575.730967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.730967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.330967 (E_RNA) where: Base-Base interactions energy: -903.663 where: short stacking energy: -358.528 Base-Backbone interact. energy: -0.116 local terms energy: -351.551446 where: bonds (distance) C4'-P energy: -68.787 bonds (distance) P-C4' energy: -66.292 flat angles C4'-P-C4' energy: -73.344 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -99.393 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: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1491.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.299881 (E_RNA) where: Base-Base interactions energy: -853.479 where: short stacking energy: -328.331 Base-Backbone interact. energy: 1.144 local terms energy: -347.964357 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -63.258 flat angles C4'-P-C4' energy: -77.111 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -92.296 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: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1437.567379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.567379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.367379 (E_RNA) where: Base-Base interactions energy: -787.800 where: short stacking energy: -303.426 Base-Backbone interact. energy: -0.830 local terms energy: -353.737455 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -63.001 flat angles C4'-P-C4' energy: -77.748 flat angles P-C4'-P energy: -53.078 tors. eta vs tors. theta energy: -99.195 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: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1979.120116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.120116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.920116 (E_RNA) where: Base-Base interactions energy: -1157.506 where: short stacking energy: -485.394 Base-Backbone interact. energy: -0.178 local terms energy: -508.236350 where: bonds (distance) C4'-P energy: -87.580 bonds (distance) P-C4' energy: -87.841 flat angles C4'-P-C4' energy: -101.867 flat angles P-C4'-P energy: -74.874 tors. eta vs tors. theta energy: -156.075 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1971.771102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.771102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.971102 (E_RNA) where: Base-Base interactions energy: -1135.902 where: short stacking energy: -482.992 Base-Backbone interact. energy: -0.304 local terms energy: -509.764336 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -93.121 flat angles C4'-P-C4' energy: -108.021 flat angles P-C4'-P energy: -72.732 tors. eta vs tors. theta energy: -164.057 Dist. restrs. and SS energy: -325.800 (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: 486 Temperature: 1.000000 Total energy: -1896.690137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.690137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.090137 (E_RNA) where: Base-Base interactions energy: -1076.798 where: short stacking energy: -438.974 Base-Backbone interact. energy: -0.992 local terms energy: -491.300452 where: bonds (distance) C4'-P energy: -73.122 bonds (distance) P-C4' energy: -98.828 flat angles C4'-P-C4' energy: -99.554 flat angles P-C4'-P energy: -61.826 tors. eta vs tors. theta energy: -157.971 Dist. restrs. and SS energy: -327.600 (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: 486 Temperature: 1.050000 Total energy: -1861.567225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.567225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.167225 (E_RNA) where: Base-Base interactions energy: -1067.376 where: short stacking energy: -451.871 Base-Backbone interact. energy: 0.403 local terms energy: -483.195136 where: bonds (distance) C4'-P energy: -100.322 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -93.752 flat angles P-C4'-P energy: -69.726 tors. eta vs tors. theta energy: -143.656 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: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1824.162562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.162562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.162562 (E_RNA) where: Base-Base interactions energy: -1030.388 where: short stacking energy: -419.735 Base-Backbone interact. energy: -2.790 local terms energy: -466.984505 where: bonds (distance) C4'-P energy: -77.595 bonds (distance) P-C4' energy: -77.877 flat angles C4'-P-C4' energy: -98.592 flat angles P-C4'-P energy: -70.502 tors. eta vs tors. theta energy: -142.418 Dist. restrs. and SS energy: -324.000 (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: 486 Temperature: 1.150000 Total energy: -1719.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.263042 (E_RNA) where: Base-Base interactions energy: -971.598 where: short stacking energy: -395.172 Base-Backbone interact. energy: 0.316 local terms energy: -429.980362 where: bonds (distance) C4'-P energy: -79.324 bonds (distance) P-C4' energy: -75.765 flat angles C4'-P-C4' energy: -85.937 flat angles P-C4'-P energy: -58.466 tors. eta vs tors. theta energy: -130.489 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1699.870993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.870993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.070993 (E_RNA) where: Base-Base interactions energy: -986.333 where: short stacking energy: -410.281 Base-Backbone interact. energy: 0.486 local terms energy: -397.223430 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -64.370 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -51.043 tors. eta vs tors. theta energy: -128.160 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1628.097187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.097187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.697187 (E_RNA) where: Base-Base interactions energy: -918.191 where: short stacking energy: -345.796 Base-Backbone interact. energy: 1.469 local terms energy: -381.974924 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -75.314 flat angles C4'-P-C4' energy: -93.876 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -106.969 Dist. restrs. and SS energy: -329.400 (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: 486 Temperature: 1.300000 Total energy: -1514.368560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.368560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.768560 (E_RNA) where: Base-Base interactions energy: -842.712 where: short stacking energy: -330.675 Base-Backbone interact. energy: -0.793 local terms energy: -361.263182 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -82.949 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -96.103 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1418.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.496954 (E_RNA) where: Base-Base interactions energy: -785.847 where: short stacking energy: -308.238 Base-Backbone interact. energy: 2.956 local terms energy: -347.606542 where: bonds (distance) C4'-P energy: -76.639 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -74.921 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -89.997 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: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1971.440131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.440131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.240131 (E_RNA) where: Base-Base interactions energy: -1147.571 where: short stacking energy: -464.952 Base-Backbone interact. energy: -1.837 local terms energy: -508.831780 where: bonds (distance) C4'-P energy: -86.816 bonds (distance) P-C4' energy: -101.775 flat angles C4'-P-C4' energy: -98.768 flat angles P-C4'-P energy: -69.274 tors. eta vs tors. theta energy: -152.199 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1977.799859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.799859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.399859 (E_RNA) where: Base-Base interactions energy: -1125.824 where: short stacking energy: -456.039 Base-Backbone interact. energy: -1.092 local terms energy: -512.484290 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -87.980 flat angles C4'-P-C4' energy: -106.831 flat angles P-C4'-P energy: -70.575 tors. eta vs tors. theta energy: -162.217 Dist. restrs. and SS energy: -338.400 (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: 487 Temperature: 1.000000 Total energy: -1889.731350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.731350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.931350 (E_RNA) where: Base-Base interactions energy: -1109.380 where: short stacking energy: -474.332 Base-Backbone interact. energy: -0.697 local terms energy: -462.853905 where: bonds (distance) C4'-P energy: -77.606 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -95.617 flat angles P-C4'-P energy: -63.813 tors. eta vs tors. theta energy: -161.019 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1868.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.081210 (E_RNA) where: Base-Base interactions energy: -1099.222 where: short stacking energy: -463.601 Base-Backbone interact. energy: -0.337 local terms energy: -464.522582 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -86.341 flat angles C4'-P-C4' energy: -99.191 flat angles P-C4'-P energy: -64.098 tors. eta vs tors. theta energy: -146.688 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: 487 Temperature: 1.100000 Total energy: -1809.969406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.969406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.569406 (E_RNA) where: Base-Base interactions energy: -1043.940 where: short stacking energy: -444.824 Base-Backbone interact. energy: -1.605 local terms energy: -453.023998 where: bonds (distance) C4'-P energy: -78.917 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -91.306 flat angles P-C4'-P energy: -67.084 tors. eta vs tors. theta energy: -148.682 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: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1710.971418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.971418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.371418 (E_RNA) where: Base-Base interactions energy: -955.075 where: short stacking energy: -387.122 Base-Backbone interact. energy: -1.386 local terms energy: -435.910559 where: bonds (distance) C4'-P energy: -81.372 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -95.213 flat angles P-C4'-P energy: -67.984 tors. eta vs tors. theta energy: -125.702 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: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1705.659043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.659043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.259043 (E_RNA) where: Base-Base interactions energy: -956.667 where: short stacking energy: -374.375 Base-Backbone interact. energy: -0.594 local terms energy: -436.997973 where: bonds (distance) C4'-P energy: -66.379 bonds (distance) P-C4' energy: -79.595 flat angles C4'-P-C4' energy: -95.028 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -131.749 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1621.005579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.005579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.205579 (E_RNA) where: Base-Base interactions energy: -923.170 where: short stacking energy: -377.652 Base-Backbone interact. energy: 7.372 local terms energy: -397.407903 where: bonds (distance) C4'-P energy: -73.500 bonds (distance) P-C4' energy: -68.436 flat angles C4'-P-C4' energy: -88.695 flat angles P-C4'-P energy: -55.216 tors. eta vs tors. theta energy: -111.560 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1475.561781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.561781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.961781 (E_RNA) where: Base-Base interactions energy: -813.371 where: short stacking energy: -317.283 Base-Backbone interact. energy: -1.211 local terms energy: -378.379919 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -96.250 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -86.636 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1437.249506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.249506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.449506 (E_RNA) where: Base-Base interactions energy: -808.982 where: short stacking energy: -319.378 Base-Backbone interact. energy: 0.725 local terms energy: -348.192664 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -73.648 flat angles P-C4'-P energy: -56.469 tors. eta vs tors. theta energy: -101.611 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: 488 Temperature: 0.900000 Total energy: -1992.322071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.322071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.722071 (E_RNA) where: Base-Base interactions energy: -1156.388 where: short stacking energy: -463.465 Base-Backbone interact. energy: -0.952 local terms energy: -516.381787 where: bonds (distance) C4'-P energy: -100.713 bonds (distance) P-C4' energy: -90.258 flat angles C4'-P-C4' energy: -102.173 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -153.226 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1968.568535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.568535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.568535 (E_RNA) where: Base-Base interactions energy: -1148.924 where: short stacking energy: -487.391 Base-Backbone interact. energy: -0.651 local terms energy: -503.994350 where: bonds (distance) C4'-P energy: -83.111 bonds (distance) P-C4' energy: -96.927 flat angles C4'-P-C4' energy: -103.434 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -157.531 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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1888.965462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.965462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.965462 (E_RNA) where: Base-Base interactions energy: -1084.783 where: short stacking energy: -461.284 Base-Backbone interact. energy: -0.376 local terms energy: -479.806053 where: bonds (distance) C4'-P energy: -78.994 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -93.435 flat angles P-C4'-P energy: -67.646 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: -324.000 (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: 488 Temperature: 1.050000 Total energy: -1838.351874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.351874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.551874 (E_RNA) where: Base-Base interactions energy: -1046.432 where: short stacking energy: -427.200 Base-Backbone interact. energy: -0.786 local terms energy: -474.334186 where: bonds (distance) C4'-P energy: -87.054 bonds (distance) P-C4' energy: -91.959 flat angles C4'-P-C4' energy: -90.105 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -143.255 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1816.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.627366 (E_RNA) where: Base-Base interactions energy: -1039.238 where: short stacking energy: -414.165 Base-Backbone interact. energy: -0.658 local terms energy: -459.731450 where: bonds (distance) C4'-P energy: -80.752 bonds (distance) P-C4' energy: -77.038 flat angles C4'-P-C4' energy: -97.698 flat angles P-C4'-P energy: -66.177 tors. eta vs tors. theta energy: -138.066 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: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1727.319530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.319530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.919530 (E_RNA) where: Base-Base interactions energy: -984.083 where: short stacking energy: -371.537 Base-Backbone interact. energy: -2.838 local terms energy: -419.999289 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -67.169 flat angles C4'-P-C4' energy: -86.050 flat angles P-C4'-P energy: -57.436 tors. eta vs tors. theta energy: -137.859 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: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1716.406540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.406540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.206540 (E_RNA) where: Base-Base interactions energy: -967.435 where: short stacking energy: -402.643 Base-Backbone interact. energy: 3.390 local terms energy: -439.161678 where: bonds (distance) C4'-P energy: -78.742 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -93.302 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -137.527 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1573.443566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.443566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.043566 (E_RNA) where: Base-Base interactions energy: -885.028 where: short stacking energy: -350.129 Base-Backbone interact. energy: 0.015 local terms energy: -395.030886 where: bonds (distance) C4'-P energy: -62.175 bonds (distance) P-C4' energy: -74.160 flat angles C4'-P-C4' energy: -87.253 flat angles P-C4'-P energy: -54.001 tors. eta vs tors. theta energy: -117.443 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1479.997649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.997649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.997649 (E_RNA) where: Base-Base interactions energy: -829.346 where: short stacking energy: -307.181 Base-Backbone interact. energy: 0.714 local terms energy: -363.365220 where: bonds (distance) C4'-P energy: -71.346 bonds (distance) P-C4' energy: -68.416 flat angles C4'-P-C4' energy: -74.217 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -105.873 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: 488 Temperature: 1.350000 Total energy: -1468.754849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.754849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.954849 (E_RNA) where: Base-Base interactions energy: -798.249 where: short stacking energy: -320.177 Base-Backbone interact. energy: 3.470 local terms energy: -384.176034 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -80.222 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -109.672 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1989.084689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.084689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.084689 (E_RNA) where: Base-Base interactions energy: -1171.904 where: short stacking energy: -490.762 Base-Backbone interact. energy: -1.797 local terms energy: -500.383456 where: bonds (distance) C4'-P energy: -83.838 bonds (distance) P-C4' energy: -92.041 flat angles C4'-P-C4' energy: -105.288 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -151.704 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1962.494728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.494728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.294728 (E_RNA) where: Base-Base interactions energy: -1117.805 where: short stacking energy: -483.974 Base-Backbone interact. energy: -0.832 local terms energy: -521.657725 where: bonds (distance) C4'-P energy: -80.715 bonds (distance) P-C4' energy: -94.517 flat angles C4'-P-C4' energy: -105.150 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -167.911 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1871.159287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.159287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.759287 (E_RNA) where: Base-Base interactions energy: -1063.821 where: short stacking energy: -448.096 Base-Backbone interact. energy: -0.751 local terms energy: -477.187555 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -83.972 flat angles C4'-P-C4' energy: -107.509 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -154.665 Dist. restrs. and SS energy: -329.400 (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: 489 Temperature: 1.050000 Total energy: -1866.956265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.956265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.956265 (E_RNA) where: Base-Base interactions energy: -1066.769 where: short stacking energy: -442.913 Base-Backbone interact. energy: -1.234 local terms energy: -483.952716 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -77.046 flat angles C4'-P-C4' energy: -102.543 flat angles P-C4'-P energy: -68.016 tors. eta vs tors. theta energy: -154.458 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: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1787.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.703980 (E_RNA) where: Base-Base interactions energy: -1001.911 where: short stacking energy: -425.414 Base-Backbone interact. energy: -1.788 local terms energy: -469.004372 where: bonds (distance) C4'-P energy: -77.602 bonds (distance) P-C4' energy: -84.450 flat angles C4'-P-C4' energy: -101.283 flat angles P-C4'-P energy: -66.189 tors. eta vs tors. theta energy: -139.480 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1754.480353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.480353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.680353 (E_RNA) where: Base-Base interactions energy: -982.473 where: short stacking energy: -416.793 Base-Backbone interact. energy: -3.663 local terms energy: -460.543703 where: bonds (distance) C4'-P energy: -75.848 bonds (distance) P-C4' energy: -91.459 flat angles C4'-P-C4' energy: -98.624 flat angles P-C4'-P energy: -60.253 tors. eta vs tors. theta energy: -134.359 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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1698.922609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.922609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.322609 (E_RNA) where: Base-Base interactions energy: -958.886 where: short stacking energy: -374.045 Base-Backbone interact. energy: -0.337 local terms energy: -421.100090 where: bonds (distance) C4'-P energy: -82.424 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -93.242 flat angles P-C4'-P energy: -54.208 tors. eta vs tors. theta energy: -124.610 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1636.623849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.623849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.023849 (E_RNA) where: Base-Base interactions energy: -925.918 where: short stacking energy: -376.433 Base-Backbone interact. energy: 0.242 local terms energy: -410.347743 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -77.654 flat angles C4'-P-C4' energy: -83.910 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -121.210 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1503.810032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.810032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.210032 (E_RNA) where: Base-Base interactions energy: -846.304 where: short stacking energy: -335.894 Base-Backbone interact. energy: -0.817 local terms energy: -356.088474 where: bonds (distance) C4'-P energy: -66.654 bonds (distance) P-C4' energy: -72.403 flat angles C4'-P-C4' energy: -73.288 flat angles P-C4'-P energy: -55.847 tors. eta vs tors. theta energy: -87.896 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: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1470.330906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.330906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.930906 (E_RNA) where: Base-Base interactions energy: -816.997 where: short stacking energy: -337.866 Base-Backbone interact. energy: 6.091 local terms energy: -375.025269 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -83.682 flat angles C4'-P-C4' energy: -85.033 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -101.580 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1993.312753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.312753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.112753 (E_RNA) where: Base-Base interactions energy: -1160.158 where: short stacking energy: -483.732 Base-Backbone interact. energy: -1.339 local terms energy: -509.615206 where: bonds (distance) C4'-P energy: -75.813 bonds (distance) P-C4' energy: -80.915 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -78.777 tors. eta vs tors. theta energy: -167.637 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1964.877292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.877292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.477292 (E_RNA) where: Base-Base interactions energy: -1135.381 where: short stacking energy: -475.554 Base-Backbone interact. energy: -1.224 local terms energy: -516.871935 where: bonds (distance) C4'-P energy: -84.834 bonds (distance) P-C4' energy: -93.419 flat angles C4'-P-C4' energy: -108.481 flat angles P-C4'-P energy: -76.694 tors. eta vs tors. theta energy: -153.444 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: 490 Temperature: 1.000000 Total energy: -1897.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.765485 (E_RNA) where: Base-Base interactions energy: -1086.557 where: short stacking energy: -465.821 Base-Backbone interact. energy: 1.654 local terms energy: -488.862087 where: bonds (distance) C4'-P energy: -79.803 bonds (distance) P-C4' energy: -77.256 flat angles C4'-P-C4' energy: -108.202 flat angles P-C4'-P energy: -72.687 tors. eta vs tors. theta energy: -150.915 Dist. restrs. and SS energy: -324.000 (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: 490 Temperature: 1.050000 Total energy: -1853.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.731318 (E_RNA) where: Base-Base interactions energy: -1061.420 where: short stacking energy: -433.268 Base-Backbone interact. energy: 0.887 local terms energy: -463.198043 where: bonds (distance) C4'-P energy: -86.833 bonds (distance) P-C4' energy: -69.535 flat angles C4'-P-C4' energy: -100.828 flat angles P-C4'-P energy: -57.318 tors. eta vs tors. theta energy: -148.684 Dist. restrs. and SS energy: -329.400 (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: 490 Temperature: 1.100000 Total energy: -1784.855298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.855298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.855298 (E_RNA) where: Base-Base interactions energy: -1019.840 where: short stacking energy: -404.086 Base-Backbone interact. energy: -0.842 local terms energy: -440.173469 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -79.836 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -133.809 Dist. restrs. and SS energy: -324.000 (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: 490 Temperature: 1.150000 Total energy: -1704.086306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.086306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.886306 (E_RNA) where: Base-Base interactions energy: -961.926 where: short stacking energy: -396.635 Base-Backbone interact. energy: -2.623 local terms energy: -426.337570 where: bonds (distance) C4'-P energy: -73.669 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -92.952 flat angles P-C4'-P energy: -64.419 tors. eta vs tors. theta energy: -132.778 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: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1683.679747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.679747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.479747 (E_RNA) where: Base-Base interactions energy: -974.434 where: short stacking energy: -367.401 Base-Backbone interact. energy: -0.452 local terms energy: -404.593469 where: bonds (distance) C4'-P energy: -73.975 bonds (distance) P-C4' energy: -69.838 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -116.023 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: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1576.004511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.004511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.204511 (E_RNA) where: Base-Base interactions energy: -885.985 where: short stacking energy: -369.035 Base-Backbone interact. energy: -0.874 local terms energy: -399.345154 where: bonds (distance) C4'-P energy: -68.611 bonds (distance) P-C4' energy: -81.968 flat angles C4'-P-C4' energy: -94.079 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -108.504 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1517.818895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.818895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.018895 (E_RNA) where: Base-Base interactions energy: -851.487 where: short stacking energy: -318.957 Base-Backbone interact. energy: -1.633 local terms energy: -383.898666 where: bonds (distance) C4'-P energy: -74.260 bonds (distance) P-C4' energy: -76.305 flat angles C4'-P-C4' energy: -88.473 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -105.627 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: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1492.620172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.620172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.420172 (E_RNA) where: Base-Base interactions energy: -820.440 where: short stacking energy: -333.659 Base-Backbone interact. energy: 0.461 local terms energy: -368.441177 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -70.476 flat angles P-C4'-P energy: -48.429 tors. eta vs tors. theta energy: -100.636 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: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1990.426345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.426345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.826345 (E_RNA) where: Base-Base interactions energy: -1144.999 where: short stacking energy: -483.718 Base-Backbone interact. energy: -2.419 local terms energy: -515.408509 where: bonds (distance) C4'-P energy: -99.139 bonds (distance) P-C4' energy: -82.758 flat angles C4'-P-C4' energy: -100.103 flat angles P-C4'-P energy: -66.938 tors. eta vs tors. theta energy: -166.471 Dist. restrs. and SS energy: -327.600 (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: 491 Temperature: 0.950000 Total energy: -1958.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.337589 (E_RNA) where: Base-Base interactions energy: -1128.287 where: short stacking energy: -472.250 Base-Backbone interact. energy: 0.969 local terms energy: -513.019061 where: bonds (distance) C4'-P energy: -97.503 bonds (distance) P-C4' energy: -89.882 flat angles C4'-P-C4' energy: -104.129 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -152.046 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: 491 Temperature: 1.000000 Total energy: -1899.198878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.198878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.398878 (E_RNA) where: Base-Base interactions energy: -1044.238 where: short stacking energy: -447.559 Base-Backbone interact. energy: 0.078 local terms energy: -529.238490 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -92.054 flat angles C4'-P-C4' energy: -108.579 flat angles P-C4'-P energy: -68.418 tors. eta vs tors. theta energy: -162.558 Dist. restrs. and SS energy: -325.800 (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: 491 Temperature: 1.050000 Total energy: -1849.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.195464 (E_RNA) where: Base-Base interactions energy: -1056.950 where: short stacking energy: -449.732 Base-Backbone interact. energy: -0.683 local terms energy: -457.562617 where: bonds (distance) C4'-P energy: -80.041 bonds (distance) P-C4' energy: -70.976 flat angles C4'-P-C4' energy: -91.863 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -154.383 Dist. restrs. and SS energy: -334.800 (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: 491 Temperature: 1.100000 Total energy: -1826.456537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.456537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.656537 (E_RNA) where: Base-Base interactions energy: -1042.811 where: short stacking energy: -435.676 Base-Backbone interact. energy: 2.087 local terms energy: -459.932988 where: bonds (distance) C4'-P energy: -68.986 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -99.490 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -143.334 Dist. restrs. and SS energy: -325.800 (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: 491 Temperature: 1.150000 Total energy: -1712.963616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.963616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.163616 (E_RNA) where: Base-Base interactions energy: -967.346 where: short stacking energy: -373.804 Base-Backbone interact. energy: -1.879 local terms energy: -426.938827 where: bonds (distance) C4'-P energy: -74.121 bonds (distance) P-C4' energy: -81.165 flat angles C4'-P-C4' energy: -89.124 flat angles P-C4'-P energy: -55.695 tors. eta vs tors. theta energy: -126.833 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1675.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.819781 (E_RNA) where: Base-Base interactions energy: -930.686 where: short stacking energy: -380.382 Base-Backbone interact. energy: 5.001 local terms energy: -436.134851 where: bonds (distance) C4'-P energy: -79.235 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -94.250 flat angles P-C4'-P energy: -59.474 tors. eta vs tors. theta energy: -127.385 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1598.705053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.705053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.905053 (E_RNA) where: Base-Base interactions energy: -856.380 where: short stacking energy: -356.478 Base-Backbone interact. energy: 0.469 local terms energy: -425.994476 where: bonds (distance) C4'-P energy: -79.238 bonds (distance) P-C4' energy: -81.605 flat angles C4'-P-C4' energy: -96.234 flat angles P-C4'-P energy: -54.421 tors. eta vs tors. theta energy: -114.497 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1467.366472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.366472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.966472 (E_RNA) where: Base-Base interactions energy: -803.873 where: short stacking energy: -303.332 Base-Backbone interact. energy: -1.746 local terms energy: -368.346912 where: bonds (distance) C4'-P energy: -79.927 bonds (distance) P-C4' energy: -70.919 flat angles C4'-P-C4' energy: -85.040 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -89.634 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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1521.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.440900 (E_RNA) where: Base-Base interactions energy: -882.876 where: short stacking energy: -340.963 Base-Backbone interact. energy: 1.422 local terms energy: -338.987247 where: bonds (distance) C4'-P energy: -71.207 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -108.551 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1997.118937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.118937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.918937 (E_RNA) where: Base-Base interactions energy: -1159.556 where: short stacking energy: -503.638 Base-Backbone interact. energy: 3.098 local terms energy: -518.460307 where: bonds (distance) C4'-P energy: -86.846 bonds (distance) P-C4' energy: -87.766 flat angles C4'-P-C4' energy: -105.457 flat angles P-C4'-P energy: -75.348 tors. eta vs tors. theta energy: -163.043 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1970.615055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.615055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.415055 (E_RNA) where: Base-Base interactions energy: -1127.945 where: short stacking energy: -462.882 Base-Backbone interact. energy: -1.886 local terms energy: -509.583901 where: bonds (distance) C4'-P energy: -88.265 bonds (distance) P-C4' energy: -79.962 flat angles C4'-P-C4' energy: -108.823 flat angles P-C4'-P energy: -76.986 tors. eta vs tors. theta energy: -155.547 Dist. restrs. and SS energy: -331.200 (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: 492 Temperature: 1.000000 Total energy: -1892.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.282171 (E_RNA) where: Base-Base interactions energy: -1079.383 where: short stacking energy: -456.244 Base-Backbone interact. energy: 0.086 local terms energy: -485.985545 where: bonds (distance) C4'-P energy: -82.269 bonds (distance) P-C4' energy: -75.417 flat angles C4'-P-C4' energy: -104.846 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -155.297 Dist. restrs. and SS energy: -327.600 (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: 492 Temperature: 1.050000 Total energy: -1834.431061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.431061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.831061 (E_RNA) where: Base-Base interactions energy: -1037.544 where: short stacking energy: -429.625 Base-Backbone interact. energy: -1.164 local terms energy: -468.122901 where: bonds (distance) C4'-P energy: -76.445 bonds (distance) P-C4' energy: -89.501 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -143.594 Dist. restrs. and SS energy: -327.600 (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: 492 Temperature: 1.100000 Total energy: -1824.875922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.875922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.475922 (E_RNA) where: Base-Base interactions energy: -1042.945 where: short stacking energy: -432.980 Base-Backbone interact. energy: -2.790 local terms energy: -458.740823 where: bonds (distance) C4'-P energy: -84.752 bonds (distance) P-C4' energy: -77.494 flat angles C4'-P-C4' energy: -95.175 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -140.100 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1750.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.205384 (E_RNA) where: Base-Base interactions energy: -999.070 where: short stacking energy: -402.117 Base-Backbone interact. energy: -1.784 local terms energy: -441.351866 where: bonds (distance) C4'-P energy: -80.465 bonds (distance) P-C4' energy: -80.974 flat angles C4'-P-C4' energy: -92.735 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -126.735 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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1666.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.916454 (E_RNA) where: Base-Base interactions energy: -934.458 where: short stacking energy: -369.332 Base-Backbone interact. energy: 0.265 local terms energy: -427.723727 where: bonds (distance) C4'-P energy: -83.030 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -81.165 flat angles P-C4'-P energy: -58.366 tors. eta vs tors. theta energy: -120.008 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1605.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.307079 (E_RNA) where: Base-Base interactions energy: -876.924 where: short stacking energy: -364.137 Base-Backbone interact. energy: -2.106 local terms energy: -402.277140 where: bonds (distance) C4'-P energy: -74.894 bonds (distance) P-C4' energy: -79.393 flat angles C4'-P-C4' energy: -82.023 flat angles P-C4'-P energy: -51.117 tors. eta vs tors. theta energy: -114.850 Dist. restrs. and SS energy: -324.000 (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: 492 Temperature: 1.300000 Total energy: -1541.015799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.015799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.015799 (E_RNA) where: Base-Base interactions energy: -859.094 where: short stacking energy: -328.412 Base-Backbone interact. energy: -0.948 local terms energy: -374.973183 where: bonds (distance) C4'-P energy: -77.656 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -77.171 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -102.419 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1450.706215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.706215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.306215 (E_RNA) where: Base-Base interactions energy: -817.372 where: short stacking energy: -309.638 Base-Backbone interact. energy: -2.716 local terms energy: -337.217760 where: bonds (distance) C4'-P energy: -61.688 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -90.616 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: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1990.537879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.537879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.937879 (E_RNA) where: Base-Base interactions energy: -1133.744 where: short stacking energy: -488.217 Base-Backbone interact. energy: -1.725 local terms energy: -527.469569 where: bonds (distance) C4'-P energy: -89.507 bonds (distance) P-C4' energy: -97.928 flat angles C4'-P-C4' energy: -106.099 flat angles P-C4'-P energy: -71.619 tors. eta vs tors. theta energy: -162.318 Dist. restrs. and SS energy: -327.600 (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: 493 Temperature: 0.950000 Total energy: -1977.983499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.983499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.183499 (E_RNA) where: Base-Base interactions energy: -1136.683 where: short stacking energy: -473.143 Base-Backbone interact. energy: -5.174 local terms energy: -510.326373 where: bonds (distance) C4'-P energy: -82.309 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -111.533 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -151.110 Dist. restrs. and SS energy: -325.800 (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: 493 Temperature: 1.000000 Total energy: -1908.916159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.916159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.916159 (E_RNA) where: Base-Base interactions energy: -1081.089 where: short stacking energy: -467.278 Base-Backbone interact. energy: -1.472 local terms energy: -493.354812 where: bonds (distance) C4'-P energy: -85.690 bonds (distance) P-C4' energy: -85.814 flat angles C4'-P-C4' energy: -100.756 flat angles P-C4'-P energy: -65.573 tors. eta vs tors. theta energy: -155.521 Dist. restrs. and SS energy: -333.000 (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: 493 Temperature: 1.050000 Total energy: -1837.250136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.250136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.050136 (E_RNA) where: Base-Base interactions energy: -1042.589 where: short stacking energy: -429.756 Base-Backbone interact. energy: -0.057 local terms energy: -463.404287 where: bonds (distance) C4'-P energy: -78.056 bonds (distance) P-C4' energy: -83.392 flat angles C4'-P-C4' energy: -99.635 flat angles P-C4'-P energy: -60.912 tors. eta vs tors. theta energy: -141.409 Dist. restrs. and SS energy: -331.200 (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: 493 Temperature: 1.100000 Total energy: -1817.431032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.431032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.231032 (E_RNA) where: Base-Base interactions energy: -1019.690 where: short stacking energy: -427.958 Base-Backbone interact. energy: 0.611 local terms energy: -476.152025 where: bonds (distance) C4'-P energy: -86.396 bonds (distance) P-C4' energy: -73.501 flat angles C4'-P-C4' energy: -99.427 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -148.731 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: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1725.694721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.694721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.294721 (E_RNA) where: Base-Base interactions energy: -990.672 where: short stacking energy: -384.629 Base-Backbone interact. energy: -1.069 local terms energy: -413.553739 where: bonds (distance) C4'-P energy: -69.781 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -93.371 flat angles P-C4'-P energy: -51.959 tors. eta vs tors. theta energy: -129.021 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1662.681861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.681861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.681861 (E_RNA) where: Base-Base interactions energy: -961.832 where: short stacking energy: -385.857 Base-Backbone interact. energy: -0.356 local terms energy: -403.493555 where: bonds (distance) C4'-P energy: -80.406 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -76.464 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -123.962 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: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1600.095353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.095353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.095353 (E_RNA) where: Base-Base interactions energy: -899.249 where: short stacking energy: -354.671 Base-Backbone interact. energy: -0.203 local terms energy: -403.642800 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -77.657 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -63.853 tors. eta vs tors. theta energy: -113.636 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1623.640757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.640757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.240757 (E_RNA) where: Base-Base interactions energy: -939.306 where: short stacking energy: -381.346 Base-Backbone interact. energy: 0.025 local terms energy: -381.959845 where: bonds (distance) C4'-P energy: -59.295 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -85.110 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -119.304 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1467.142260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.142260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.142260 (E_RNA) where: Base-Base interactions energy: -826.974 where: short stacking energy: -306.155 Base-Backbone interact. energy: 0.354 local terms energy: -352.522828 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -95.010 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: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1991.001669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.001669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.201669 (E_RNA) where: Base-Base interactions energy: -1137.936 where: short stacking energy: -472.695 Base-Backbone interact. energy: -1.218 local terms energy: -517.047381 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -88.451 flat angles C4'-P-C4' energy: -108.391 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: -167.279 Dist. restrs. and SS energy: -334.800 (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: 494 Temperature: 0.950000 Total energy: -1947.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.838058 (E_RNA) where: Base-Base interactions energy: -1104.578 where: short stacking energy: -456.413 Base-Backbone interact. energy: -4.689 local terms energy: -512.571418 where: bonds (distance) C4'-P energy: -92.832 bonds (distance) P-C4' energy: -86.406 flat angles C4'-P-C4' energy: -104.853 flat angles P-C4'-P energy: -74.498 tors. eta vs tors. theta energy: -153.982 Dist. restrs. and SS energy: -325.800 (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: 494 Temperature: 1.000000 Total energy: -1910.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.090695 (E_RNA) where: Base-Base interactions energy: -1099.019 where: short stacking energy: -453.991 Base-Backbone interact. energy: 0.420 local terms energy: -496.490835 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -83.167 flat angles C4'-P-C4' energy: -107.948 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -158.215 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: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1839.583362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.583362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.783362 (E_RNA) where: Base-Base interactions energy: -1043.860 where: short stacking energy: -420.062 Base-Backbone interact. energy: -1.458 local terms energy: -477.465255 where: bonds (distance) C4'-P energy: -85.106 bonds (distance) P-C4' energy: -83.467 flat angles C4'-P-C4' energy: -101.881 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -137.906 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1818.651549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.651549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.851549 (E_RNA) where: Base-Base interactions energy: -1041.477 where: short stacking energy: -425.237 Base-Backbone interact. energy: -1.634 local terms energy: -449.740426 where: bonds (distance) C4'-P energy: -73.937 bonds (distance) P-C4' energy: -74.784 flat angles C4'-P-C4' energy: -89.333 flat angles P-C4'-P energy: -67.185 tors. eta vs tors. theta energy: -144.501 Dist. restrs. and SS energy: -325.800 (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: 494 Temperature: 1.150000 Total energy: -1740.465975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.465975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.265975 (E_RNA) where: Base-Base interactions energy: -976.952 where: short stacking energy: -392.740 Base-Backbone interact. energy: 0.825 local terms energy: -433.138534 where: bonds (distance) C4'-P energy: -75.591 bonds (distance) P-C4' energy: -79.358 flat angles C4'-P-C4' energy: -93.031 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -136.055 Dist. restrs. and SS energy: -331.200 (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: 494 Temperature: 1.200000 Total energy: -1692.480306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.480306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.280306 (E_RNA) where: Base-Base interactions energy: -971.977 where: short stacking energy: -390.099 Base-Backbone interact. energy: -0.573 local terms energy: -415.729404 where: bonds (distance) C4'-P energy: -75.801 bonds (distance) P-C4' energy: -73.731 flat angles C4'-P-C4' energy: -92.329 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -117.856 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: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1631.794808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.794808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.394808 (E_RNA) where: Base-Base interactions energy: -935.876 where: short stacking energy: -356.906 Base-Backbone interact. energy: 3.167 local terms energy: -378.685527 where: bonds (distance) C4'-P energy: -70.395 bonds (distance) P-C4' energy: -65.652 flat angles C4'-P-C4' energy: -89.194 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -108.932 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: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1495.398870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.398870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.798870 (E_RNA) where: Base-Base interactions energy: -841.439 where: short stacking energy: -315.387 Base-Backbone interact. energy: 3.680 local terms energy: -366.039406 where: bonds (distance) C4'-P energy: -73.661 bonds (distance) P-C4' energy: -79.798 flat angles C4'-P-C4' energy: -77.186 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -103.276 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1569.225086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.225086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.625086 (E_RNA) where: Base-Base interactions energy: -863.785 where: short stacking energy: -346.243 Base-Backbone interact. energy: 1.789 local terms energy: -406.628823 where: bonds (distance) C4'-P energy: -67.876 bonds (distance) P-C4' energy: -76.363 flat angles C4'-P-C4' energy: -82.760 flat angles P-C4'-P energy: -62.766 tors. eta vs tors. theta energy: -116.864 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2006.064346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.064346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.064346 (E_RNA) where: Base-Base interactions energy: -1162.545 where: short stacking energy: -500.481 Base-Backbone interact. energy: 0.151 local terms energy: -510.669744 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -80.219 flat angles C4'-P-C4' energy: -96.675 flat angles P-C4'-P energy: -77.280 tors. eta vs tors. theta energy: -167.703 Dist. restrs. and SS energy: -333.000 (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: 495 Temperature: 0.950000 Total energy: -1950.061755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.061755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.861755 (E_RNA) where: Base-Base interactions energy: -1110.460 where: short stacking energy: -472.945 Base-Backbone interact. energy: -1.410 local terms energy: -515.992332 where: bonds (distance) C4'-P energy: -89.574 bonds (distance) P-C4' energy: -95.770 flat angles C4'-P-C4' energy: -105.503 flat angles P-C4'-P energy: -72.789 tors. eta vs tors. theta energy: -152.356 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: 495 Temperature: 1.000000 Total energy: -1924.735283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.735283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.535283 (E_RNA) where: Base-Base interactions energy: -1089.758 where: short stacking energy: -459.291 Base-Backbone interact. energy: -0.294 local terms energy: -494.483727 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -95.890 flat angles C4'-P-C4' energy: -107.660 flat angles P-C4'-P energy: -57.254 tors. eta vs tors. theta energy: -158.012 Dist. restrs. and SS energy: -340.200 (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: 495 Temperature: 1.050000 Total energy: -1871.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.984941 (E_RNA) where: Base-Base interactions energy: -1076.834 where: short stacking energy: -455.375 Base-Backbone interact. energy: -1.165 local terms energy: -485.985455 where: bonds (distance) C4'-P energy: -90.743 bonds (distance) P-C4' energy: -85.346 flat angles C4'-P-C4' energy: -93.993 flat angles P-C4'-P energy: -53.818 tors. eta vs tors. theta energy: -162.085 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: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1789.479324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.479324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.679324 (E_RNA) where: Base-Base interactions energy: -1016.742 where: short stacking energy: -410.973 Base-Backbone interact. energy: 2.918 local terms energy: -449.855764 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -83.099 flat angles C4'-P-C4' energy: -97.928 flat angles P-C4'-P energy: -65.330 tors. eta vs tors. theta energy: -133.936 Dist. restrs. and SS energy: -325.800 (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: 495 Temperature: 1.150000 Total energy: -1713.323243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.323243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.723243 (E_RNA) where: Base-Base interactions energy: -957.825 where: short stacking energy: -387.364 Base-Backbone interact. energy: 6.384 local terms energy: -434.282487 where: bonds (distance) C4'-P energy: -75.959 bonds (distance) P-C4' energy: -76.200 flat angles C4'-P-C4' energy: -90.856 flat angles P-C4'-P energy: -61.964 tors. eta vs tors. theta energy: -129.304 Dist. restrs. and SS energy: -327.600 (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: 495 Temperature: 1.200000 Total energy: -1754.486464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.486464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.686464 (E_RNA) where: Base-Base interactions energy: -1030.278 where: short stacking energy: -427.306 Base-Backbone interact. energy: 1.469 local terms energy: -426.877116 where: bonds (distance) C4'-P energy: -79.826 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -89.395 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -132.964 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1588.639999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.639999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.039999 (E_RNA) where: Base-Base interactions energy: -915.737 where: short stacking energy: -353.142 Base-Backbone interact. energy: 7.676 local terms energy: -397.979860 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -65.548 flat angles C4'-P-C4' energy: -82.852 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -121.401 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: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1498.999365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.999365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.799365 (E_RNA) where: Base-Base interactions energy: -858.197 where: short stacking energy: -314.228 Base-Backbone interact. energy: 0.779 local terms energy: -355.381114 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -78.378 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -82.168 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: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1558.013196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.213196 (E_RNA) where: Base-Base interactions energy: -853.488 where: short stacking energy: -339.620 Base-Backbone interact. energy: -1.008 local terms energy: -386.716627 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -81.174 flat angles C4'-P-C4' energy: -82.102 flat angles P-C4'-P energy: -48.239 tors. eta vs tors. theta energy: -105.120 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1982.405078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.405078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.005078 (E_RNA) where: Base-Base interactions energy: -1142.908 where: short stacking energy: -478.474 Base-Backbone interact. energy: 3.009 local terms energy: -513.106222 where: bonds (distance) C4'-P energy: -91.892 bonds (distance) P-C4' energy: -88.209 flat angles C4'-P-C4' energy: -110.394 flat angles P-C4'-P energy: -70.835 tors. eta vs tors. theta energy: -151.777 Dist. restrs. and SS energy: -329.400 (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: 496 Temperature: 0.950000 Total energy: -2005.166043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.166043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.166043 (E_RNA) where: Base-Base interactions energy: -1161.545 where: short stacking energy: -493.643 Base-Backbone interact. energy: -0.569 local terms energy: -528.052265 where: bonds (distance) C4'-P energy: -92.340 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -107.718 flat angles P-C4'-P energy: -65.931 tors. eta vs tors. theta energy: -168.676 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: 496 Temperature: 1.000000 Total energy: -1895.264657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.264657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.464657 (E_RNA) where: Base-Base interactions energy: -1068.406 where: short stacking energy: -433.609 Base-Backbone interact. energy: -0.285 local terms energy: -500.774517 where: bonds (distance) C4'-P energy: -100.420 bonds (distance) P-C4' energy: -95.577 flat angles C4'-P-C4' energy: -102.524 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -145.195 Dist. restrs. and SS energy: -325.800 (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: 496 Temperature: 1.050000 Total energy: -1858.886813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.886813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.286813 (E_RNA) where: Base-Base interactions energy: -1056.439 where: short stacking energy: -450.941 Base-Backbone interact. energy: -2.047 local terms energy: -472.800890 where: bonds (distance) C4'-P energy: -75.051 bonds (distance) P-C4' energy: -88.687 flat angles C4'-P-C4' energy: -91.096 flat angles P-C4'-P energy: -65.996 tors. eta vs tors. theta energy: -151.971 Dist. restrs. and SS energy: -327.600 (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: 496 Temperature: 1.100000 Total energy: -1812.507816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.507816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.707816 (E_RNA) where: Base-Base interactions energy: -1034.366 where: short stacking energy: -422.150 Base-Backbone interact. energy: -3.048 local terms energy: -467.294641 where: bonds (distance) C4'-P energy: -88.744 bonds (distance) P-C4' energy: -84.149 flat angles C4'-P-C4' energy: -94.963 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -144.798 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: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1717.734531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.734531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.334531 (E_RNA) where: Base-Base interactions energy: -997.087 where: short stacking energy: -396.468 Base-Backbone interact. energy: 1.934 local terms energy: -402.181897 where: bonds (distance) C4'-P energy: -75.442 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -82.679 flat angles P-C4'-P energy: -60.183 tors. eta vs tors. theta energy: -124.561 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: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1703.706839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.706839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.706839 (E_RNA) where: Base-Base interactions energy: -974.929 where: short stacking energy: -395.630 Base-Backbone interact. energy: -1.539 local terms energy: -403.239362 where: bonds (distance) C4'-P energy: -82.685 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -96.126 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -131.323 Dist. restrs. and SS energy: -324.000 (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: 496 Temperature: 1.250000 Total energy: -1653.092067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.092067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.492067 (E_RNA) where: Base-Base interactions energy: -934.922 where: short stacking energy: -381.734 Base-Backbone interact. energy: -1.504 local terms energy: -416.066080 where: bonds (distance) C4'-P energy: -71.894 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -90.362 flat angles P-C4'-P energy: -64.661 tors. eta vs tors. theta energy: -128.216 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1576.365374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.365374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.365374 (E_RNA) where: Base-Base interactions energy: -875.202 where: short stacking energy: -368.808 Base-Backbone interact. energy: 1.032 local terms energy: -387.195133 where: bonds (distance) C4'-P energy: -72.192 bonds (distance) P-C4' energy: -71.371 flat angles C4'-P-C4' energy: -76.747 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -121.205 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1453.505088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.505088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.105088 (E_RNA) where: Base-Base interactions energy: -815.922 where: short stacking energy: -328.798 Base-Backbone interact. energy: -2.065 local terms energy: -351.118069 where: bonds (distance) C4'-P energy: -63.184 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -85.573 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -93.881 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: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1983.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.633317 (E_RNA) where: Base-Base interactions energy: -1149.743 where: short stacking energy: -459.580 Base-Backbone interact. energy: 0.484 local terms energy: -517.374959 where: bonds (distance) C4'-P energy: -92.684 bonds (distance) P-C4' energy: -95.117 flat angles C4'-P-C4' energy: -110.464 flat angles P-C4'-P energy: -70.827 tors. eta vs tors. theta energy: -148.283 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: 497 Temperature: 0.950000 Total energy: -1940.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.603277 (E_RNA) where: Base-Base interactions energy: -1092.934 where: short stacking energy: -481.411 Base-Backbone interact. energy: -0.355 local terms energy: -517.313883 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -101.285 flat angles C4'-P-C4' energy: -104.326 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -157.150 Dist. restrs. and SS energy: -329.400 (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: 497 Temperature: 1.000000 Total energy: -1940.758637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.758637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.758637 (E_RNA) where: Base-Base interactions energy: -1139.212 where: short stacking energy: -485.492 Base-Backbone interact. energy: -0.104 local terms energy: -486.441687 where: bonds (distance) C4'-P energy: -71.450 bonds (distance) P-C4' energy: -76.043 flat angles C4'-P-C4' energy: -99.919 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -166.302 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: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1854.267082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.267082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.267082 (E_RNA) where: Base-Base interactions energy: -1056.970 where: short stacking energy: -429.298 Base-Backbone interact. energy: 1.264 local terms energy: -474.561564 where: bonds (distance) C4'-P energy: -75.773 bonds (distance) P-C4' energy: -89.587 flat angles C4'-P-C4' energy: -96.218 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -140.111 Dist. restrs. and SS energy: -324.000 (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: 497 Temperature: 1.100000 Total energy: -1820.969510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.969510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.769510 (E_RNA) where: Base-Base interactions energy: -1057.908 where: short stacking energy: -446.358 Base-Backbone interact. energy: -3.384 local terms energy: -455.477957 where: bonds (distance) C4'-P energy: -90.069 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -99.034 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -141.427 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1758.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.430790 (E_RNA) where: Base-Base interactions energy: -1004.130 where: short stacking energy: -405.772 Base-Backbone interact. energy: -2.680 local terms energy: -434.620662 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -78.790 flat angles C4'-P-C4' energy: -94.364 flat angles P-C4'-P energy: -62.096 tors. eta vs tors. theta energy: -139.250 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1712.564407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.564407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.164407 (E_RNA) where: Base-Base interactions energy: -953.964 where: short stacking energy: -373.761 Base-Backbone interact. energy: 2.313 local terms energy: -431.513649 where: bonds (distance) C4'-P energy: -75.230 bonds (distance) P-C4' energy: -80.382 flat angles C4'-P-C4' energy: -92.890 flat angles P-C4'-P energy: -63.268 tors. eta vs tors. theta energy: -119.743 Dist. restrs. and SS energy: -329.400 (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: 497 Temperature: 1.250000 Total energy: -1679.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.174172 (E_RNA) where: Base-Base interactions energy: -971.322 where: short stacking energy: -392.782 Base-Backbone interact. energy: 0.337 local terms energy: -393.188723 where: bonds (distance) C4'-P energy: -64.306 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -88.988 flat angles P-C4'-P energy: -53.295 tors. eta vs tors. theta energy: -131.232 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: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1562.362817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.362817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.762817 (E_RNA) where: Base-Base interactions energy: -836.681 where: short stacking energy: -327.972 Base-Backbone interact. energy: 1.423 local terms energy: -417.504705 where: bonds (distance) C4'-P energy: -79.012 bonds (distance) P-C4' energy: -72.796 flat angles C4'-P-C4' energy: -91.612 flat angles P-C4'-P energy: -62.279 tors. eta vs tors. theta energy: -111.805 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: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1517.675371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.675371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.875371 (E_RNA) where: Base-Base interactions energy: -837.023 where: short stacking energy: -312.921 Base-Backbone interact. energy: -0.989 local terms energy: -380.863148 where: bonds (distance) C4'-P energy: -77.179 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -77.580 flat angles P-C4'-P energy: -60.161 tors. eta vs tors. theta energy: -114.973 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1983.419615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.419615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.619615 (E_RNA) where: Base-Base interactions energy: -1140.472 where: short stacking energy: -474.603 Base-Backbone interact. energy: -1.732 local terms energy: -515.415388 where: bonds (distance) C4'-P energy: -90.925 bonds (distance) P-C4' energy: -89.649 flat angles C4'-P-C4' energy: -109.302 flat angles P-C4'-P energy: -73.107 tors. eta vs tors. theta energy: -152.432 Dist. restrs. and SS energy: -325.800 (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: 498 Temperature: 0.950000 Total energy: -1930.746314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.746314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.546314 (E_RNA) where: Base-Base interactions energy: -1097.712 where: short stacking energy: -455.252 Base-Backbone interact. energy: -0.802 local terms energy: -501.032184 where: bonds (distance) C4'-P energy: -86.908 bonds (distance) P-C4' energy: -95.550 flat angles C4'-P-C4' energy: -99.989 flat angles P-C4'-P energy: -65.521 tors. eta vs tors. theta energy: -153.064 Dist. restrs. and SS energy: -331.200 (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: 498 Temperature: 1.000000 Total energy: -1956.585942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.585942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.585942 (E_RNA) where: Base-Base interactions energy: -1130.716 where: short stacking energy: -475.213 Base-Backbone interact. energy: -2.386 local terms energy: -508.483569 where: bonds (distance) C4'-P energy: -84.482 bonds (distance) P-C4' energy: -83.373 flat angles C4'-P-C4' energy: -104.394 flat angles P-C4'-P energy: -73.827 tors. eta vs tors. theta energy: -162.407 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: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1871.844637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.844637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.044637 (E_RNA) where: Base-Base interactions energy: -1049.093 where: short stacking energy: -431.617 Base-Backbone interact. energy: -0.673 local terms energy: -496.277912 where: bonds (distance) C4'-P energy: -90.852 bonds (distance) P-C4' energy: -92.518 flat angles C4'-P-C4' energy: -100.497 flat angles P-C4'-P energy: -56.933 tors. eta vs tors. theta energy: -155.477 Dist. restrs. and SS energy: -325.800 (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: 498 Temperature: 1.100000 Total energy: -1815.090495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.090495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.090495 (E_RNA) where: Base-Base interactions energy: -1055.149 where: short stacking energy: -418.693 Base-Backbone interact. energy: 0.126 local terms energy: -463.066921 where: bonds (distance) C4'-P energy: -84.217 bonds (distance) P-C4' energy: -87.458 flat angles C4'-P-C4' energy: -91.315 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -140.934 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: 498 Temperature: 1.150000 Total energy: -1745.798292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.798292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.398292 (E_RNA) where: Base-Base interactions energy: -1011.297 where: short stacking energy: -405.403 Base-Backbone interact. energy: 0.627 local terms energy: -423.727833 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -92.593 flat angles C4'-P-C4' energy: -94.534 flat angles P-C4'-P energy: -59.225 tors. eta vs tors. theta energy: -126.708 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: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1700.547929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.547929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.147929 (E_RNA) where: Base-Base interactions energy: -989.099 where: short stacking energy: -382.358 Base-Backbone interact. energy: -1.588 local terms energy: -407.460530 where: bonds (distance) C4'-P energy: -69.872 bonds (distance) P-C4' energy: -71.712 flat angles C4'-P-C4' energy: -88.160 flat angles P-C4'-P energy: -56.509 tors. eta vs tors. theta energy: -121.208 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: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1617.353368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.353368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.953368 (E_RNA) where: Base-Base interactions energy: -902.553 where: short stacking energy: -372.512 Base-Backbone interact. energy: 3.451 local terms energy: -406.850727 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -61.080 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -129.281 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: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1541.438433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.438433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.838433 (E_RNA) where: Base-Base interactions energy: -863.148 where: short stacking energy: -328.242 Base-Backbone interact. energy: 0.821 local terms energy: -378.511602 where: bonds (distance) C4'-P energy: -73.020 bonds (distance) P-C4' energy: -74.787 flat angles C4'-P-C4' energy: -81.481 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -99.920 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: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1521.404890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.404890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.004890 (E_RNA) where: Base-Base interactions energy: -816.527 where: short stacking energy: -328.321 Base-Backbone interact. energy: -0.764 local terms energy: -374.713148 where: bonds (distance) C4'-P energy: -76.200 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -78.570 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -106.776 Dist. restrs. and SS energy: -329.400 (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: 499 Temperature: 0.900000 Total energy: -1970.515303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.515303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.715303 (E_RNA) where: Base-Base interactions energy: -1127.637 where: short stacking energy: -454.516 Base-Backbone interact. energy: -0.064 local terms energy: -526.014366 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -111.158 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -154.384 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: 499 Temperature: 0.950000 Total energy: -1932.447873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.447873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.447873 (E_RNA) where: Base-Base interactions energy: -1125.075 where: short stacking energy: -458.773 Base-Backbone interact. energy: 0.886 local terms energy: -493.258342 where: bonds (distance) C4'-P energy: -79.901 bonds (distance) P-C4' energy: -82.534 flat angles C4'-P-C4' energy: -105.202 flat angles P-C4'-P energy: -64.665 tors. eta vs tors. theta energy: -160.956 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: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1933.354597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.354597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.354597 (E_RNA) where: Base-Base interactions energy: -1112.465 where: short stacking energy: -456.750 Base-Backbone interact. energy: 0.091 local terms energy: -496.980192 where: bonds (distance) C4'-P energy: -85.303 bonds (distance) P-C4' energy: -88.043 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -67.359 tors. eta vs tors. theta energy: -161.614 Dist. restrs. and SS energy: -324.000 (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: 499 Temperature: 1.050000 Total energy: -1861.712014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.712014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.712014 (E_RNA) where: Base-Base interactions energy: -1063.948 where: short stacking energy: -434.242 Base-Backbone interact. energy: -0.467 local terms energy: -473.297493 where: bonds (distance) C4'-P energy: -83.266 bonds (distance) P-C4' energy: -79.443 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -59.729 tors. eta vs tors. theta energy: -148.249 Dist. restrs. and SS energy: -324.000 (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: 499 Temperature: 1.100000 Total energy: -1857.761181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.761181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.161181 (E_RNA) where: Base-Base interactions energy: -1075.842 where: short stacking energy: -437.486 Base-Backbone interact. energy: -1.808 local terms energy: -470.510716 where: bonds (distance) C4'-P energy: -88.665 bonds (distance) P-C4' energy: -70.269 flat angles C4'-P-C4' energy: -110.186 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -149.068 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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1722.938299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.938299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.538299 (E_RNA) where: Base-Base interactions energy: -999.223 where: short stacking energy: -404.506 Base-Backbone interact. energy: -2.561 local terms energy: -409.754822 where: bonds (distance) C4'-P energy: -70.593 bonds (distance) P-C4' energy: -71.463 flat angles C4'-P-C4' energy: -84.984 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -132.222 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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1656.670109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.670109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.670109 (E_RNA) where: Base-Base interactions energy: -929.558 where: short stacking energy: -365.630 Base-Backbone interact. energy: 2.481 local terms energy: -414.592772 where: bonds (distance) C4'-P energy: -81.652 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -87.821 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -118.609 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: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1628.575598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.575598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.375598 (E_RNA) where: Base-Base interactions energy: -914.925 where: short stacking energy: -363.434 Base-Backbone interact. energy: -2.550 local terms energy: -397.900612 where: bonds (distance) C4'-P energy: -70.029 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -89.571 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -122.505 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: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1541.831103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.831103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.631103 (E_RNA) where: Base-Base interactions energy: -872.804 where: short stacking energy: -341.250 Base-Backbone interact. energy: -0.806 local terms energy: -382.021262 where: bonds (distance) C4'-P energy: -75.310 bonds (distance) P-C4' energy: -66.433 flat angles C4'-P-C4' energy: -85.444 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -102.102 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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1523.489137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.289138 (E_RNA) where: Base-Base interactions energy: -839.107 where: short stacking energy: -337.809 Base-Backbone interact. energy: -2.069 local terms energy: -387.113130 where: bonds (distance) C4'-P energy: -64.595 bonds (distance) P-C4' energy: -74.146 flat angles C4'-P-C4' energy: -82.699 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -110.215 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)